From payam.norouzzadeh at gmail.com Sun Aug 1 02:44:31 2010 From: payam.norouzzadeh at gmail.com (Payam Norouzzadeh) Date: Sun, 1 Aug 2010 05:14:31 +0430 Subject: [Pw_forum] space group number Message-ID: Hello QE users Does anyone know how can I use the space group number in input file for scf calculations? Is there any example or sample file? Best regards,Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100801/7871504f/attachment.htm From vovi47 at yahoo.com Sun Aug 1 06:34:22 2010 From: vovi47 at yahoo.com (Vi Vo) Date: Sat, 31 Jul 2010 21:34:22 -0700 (PDT) Subject: [Pw_forum] Generating Pseudo potential Message-ID: <395056.21720.qm@web114514.mail.gq1.yahoo.com> Dear PWSCF users, I am learning how to generate a pseudo potential (PP) from the tutor notes. I don't know based on what criteria to chose the "rlderiv" at which ""nld" logarithmic derivatives are calculated. The reason why I have this question because when I generate a PP for Yb (even though I know that the current DFT, e.g. PBE or LDA is not good enough), in plotting the log derivative, the atomic and the pseudo log derivatives do not match well at the tail. However, by changing "rlderiv", I can make the match better. I don't know if there is any criteria for choosing or adjusting this parameter (rlderiv). I have read a few papers, e.g. by Hamann, Kleiman Bylander, X. Gonze, but I still could not figure out the rule of thumb for this. Could you help me to understand this. Thank you very much, Vi Vo -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100731/8844f8ec/attachment.htm From 1009ukumar at gmail.com Sun Aug 1 09:49:59 2010 From: 1009ukumar at gmail.com (sonu kumar) Date: Sun, 1 Aug 2010 13:19:59 +0530 Subject: [Pw_forum] Fourier interpolation Message-ID: Dear Prof. Eyvaz Isaev, Thank you very much for clearing my doubt. With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100801/093a0d08/attachment.htm From julen.azpiroz at gmail.com Sun Aug 1 11:13:43 2010 From: julen.azpiroz at gmail.com (Julen Ibanez Azpiroz) Date: Sun, 1 Aug 2010 11:13:43 +0200 Subject: [Pw_forum] Relaxation with Spin-Orbit Coupling In-Reply-To: References: <1279012628.5185.1.camel@dhcp-098.cm.sissa.it> <1279016595.5185.5.camel@dhcp-098.cm.sissa.it> Message-ID: Hello You were right, the thallium PP was not totally smooth, one of its channels had a small kink, even though it gave the correct lattice parameter. We fixed it and now it works, the energy in the relaxed position of the slab is the minimum, thank you very much for your help Julen -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100801/dd01d188/attachment.htm From eyvaz_isaev at yahoo.com Sun Aug 1 14:59:35 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Sun, 1 Aug 2010 05:59:35 -0700 (PDT) Subject: [Pw_forum] space group number In-Reply-To: References: Message-ID: <754051.24184.qm@web65715.mail.ac4.yahoo.com> Hi, Probably, nobody knows about this, as there is no way to use only the number and get a result. If you look at Int.Table of Crystallography (or Bilbao crystallographic website) you can see, there are also a number of symmetric positions for atoms in the unit cell. So, one should use not only space group number, and choose atomic positions, too. In QE you should use all atomic positions, not only that specified in the Table. But, there is an effort by the group led by Dr. Layla M. who is going to apply this technique. Then you will be able to specify the space group number, irreducible atomic positions, which will give you all atomic positions in the unit cell. So, be patient and wait. Or implement for yourself. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Payam Norouzzadeh To: pw_forum at pwscf.org Sent: Sun, August 1, 2010 2:44:31 AM Subject: [Pw_forum] space group number Hello QE users Does anyone know how can I use the space group number in input file for scf calculations? Is there any example or sample file? Best regards,Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100801/84eef4fc/attachment.htm From mayankaditya at gmail.com Mon Aug 2 08:04:11 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Mon, 2 Aug 2010 11:34:11 +0530 Subject: [Pw_forum] diagonalization ZHEGV Message-ID: Dear QE users I am new in this fiel. I am doing calculation for ZrO2. during the scf calculation i get erro like "diagonalization ZHEGV failed . ihave check my structure it is correct. I have aslo read the manual and try all possible thing suggetsted in manual can any body tell me how to resolve the problem. -- Mayank kumar gupta Contact No- 9869834437 8097400037 8080458227 From karthik.guda at gmail.com Mon Aug 2 08:11:21 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Sun, 1 Aug 2010 23:11:21 -0700 Subject: [Pw_forum] diagonalization ZHEGV In-Reply-To: References: Message-ID: I am also new to QE. But in my limited use, I found that this error appears when you have two jobs running with the same outdir (see .in file). If you specify different outdirs, you can avoid this error. regards, On Sun, Aug 1, 2010 at 11:04 PM, mayank gupta wrote: > Dear QE users > > I am new in this fiel. I am doing calculation for ZrO2. during the scf > calculation i get erro like "diagonalization ZHEGV failed . ihave > check my structure it is correct. I have aslo read the manual and try > all possible thing suggetsted in manual can any body tell me how to > resolve the problem. > > -- > Mayank kumar gupta > Contact No- 9869834437 > 8097400037 > 8080458227 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100801/ca459fe8/attachment.htm From Lorenzo.Paulatto at impmc.upmc.fr Mon Aug 2 10:54:44 2010 From: Lorenzo.Paulatto at impmc.upmc.fr (Lorenzo Paulatto) Date: Mon, 02 Aug 2010 10:54:44 +0200 Subject: [Pw_forum] Is there a tutorial for generating a PAW pseudopotential In-Reply-To: References: Message-ID: On Mon, 26 Jul 2010 05:13:24 +0200, Haowei Peng wrote: > I am looking for a tutorial about generating a PAW pseudopotential, any > comments? Dear Haowei Peng, unfortunately, there is no such tutorial. However, generating a PAW dataset is not really harder than generating an ultrasoft pseudopotential, if you can do the latter you can do the former too. You can take the input files in atomic_doc/paw_library/input as starting examples, start from an element that is "similar" to the one you wish to generate. If encounter any specific problem, please ask on the list for further help. best regards > Thanks a lot. > -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/ From lily_physics at yahoo.com.sg Mon Aug 2 14:01:28 2010 From: lily_physics at yahoo.com.sg (Lily Anh) Date: Mon, 2 Aug 2010 20:01:28 +0800 (SGT) Subject: [Pw_forum] Temperature and pressure control in CP dymics of example 18 Message-ID: <26206.1888.qm@web76115.mail.sg1.yahoo.com> Dear all, I would like to study MD with NPT ensemble. I am learning example 18 in QE 4.2.1 which uses cp.x to perform molecular dynamics simulation of SiO2. For the vc-cp simulation, input file specify tempw=300 and press=1.0. However, the ? Averaged Physical Quantities ????????????????????? accomulated????? this run ?? ekinc???????? :??????? 0.00001?????? 0.00001 (AU) ?? ekin????????? :?????? 94.60238????? 94.60238 (AU) ?? epot????????? :???? -343.05127??? -343.05127 (AU) ?? total energy? :???? -211.98234??? -211.98234 (AU) ?? temperature?? :??????? 0.75835?????? 0.75835 (K ) ?? enthalpy????? :???? -211.93045??? -211.93045 (AU) ?? econs???????? :???? -211.93020??? -211.93020 (AU) ?? pressure????? :?????? -2.19645????? -2.19645 (Gpa) ?? volume??????? :???? 1526.61474??? 1526.61474 (AU) Why the averaged temperature and pressure in the output file are far? away from the target value set in the input? One more question, what is the purpose of using cp, cp-restart, vc-cp, and vc-cp-restart together? Is this a routine to study MD, i.e. combing these four? In other words, could we just get the vc-cp part for investigating NPT ensemble? Best regards Jingyun -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100802/8a44c467/attachment.htm From kirtinandan07 at gmail.com Mon Aug 2 14:18:29 2010 From: kirtinandan07 at gmail.com (vicky singh) Date: Mon, 2 Aug 2010 17:48:29 +0530 Subject: [Pw_forum] error in running the relaxation code Message-ID: Hi I am running a code on Nickel for relaxation. the code is running fine on core 2 duo (my desktop) but when i am trying to run the code on to a cluster it is showing an error Your job looked like: ------------------------------------------------------------ # LSBATCH: User inputYour job looked like: ------------------------------------------------------------ # LSBATCH: User input mpirun -srun pw.x -input 01_Ni3Al.in ------------------------------------------------------------ Exited with exit code 1. Resource usage summary: CPU time : 0.16 sec. can anybody help me what is this exit code 1. with regards vickysingh10 research student Bangalore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100802/7c8d4f0e/attachment.htm From elie.moujaes at hotmail.co.uk Mon Aug 2 15:47:26 2010 From: elie.moujaes at hotmail.co.uk (Elie Moujaes) Date: Mon, 2 Aug 2010 14:47:26 +0100 Subject: [Pw_forum] vc-relax applied to my 60 atom supercell Message-ID: Dear all, Coming back to my problem of the 60 atom supercell system I am trying to relax. I required a threshold on the force of 1 x 10^-2 and a pressure of 0. The last calculation gave a total force of 0.06 and a Pressure of -1.43. The next calculation started but it stopped at iteration #4. What does that mean? Does it mean that the system cannot be relaxed further? You will find that part of the output below.. Thanks for your help Elie Moujaes University of Nottingham NG7 2RD UK convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.919E-03 0.000E+00 atom 1 type 1 force = 0.00944017 0.00012592 0.00000000 atom 2 type 1 force = -0.00488708 -0.00213113 0.00000000 atom 3 type 1 force = 0.00664077 0.00464042 0.00000000 atom 4 type 1 force = 0.00096759 -0.00458671 0.00000000 atom 5 type 1 force = 0.01002253 -0.01308239 0.00000000 atom 6 type 1 force = 0.00799961 -0.00238724 0.00000000 . . . . . . . . . . Total force = 0.061991 Total SCF correction = 0.001951 entering subroutine stress ... negative rho (up, down): 0.919E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -1.43 -0.00000390 0.00000845 0.00000000 -0.57 1.24 0.00 0.00000845 -0.00002347 0.00000000 1.24 -3.45 0.00 0.00000000 0.00000000 -0.00000185 0.00 0.00 -0.27 number of scf cycles = 14 number of bfgs steps = 11 enthalpy old = -1068.3030395302 Ry enthalpy new = -1068.3098378481 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2403077890 bohr new conv_thr = 0.0000015904 Ry new unit-cell volume = 9735.83760 a.u.^3 ( 1442.70227 Ang^3 ) CELL_PARAMETERS (alat) 24.058294126 -0.002192356 0.000000000 -0.001341739 6.509292054 0.000000000 0.000000000 0.000000000 9.212515550 ATOMIC_POSITIONS (angstrom) C -11.335280905 -3.515203132 0.000000000 C -10.657767548 -1.149649613 0.000000000 C -12.033031163 -7.107759788 0.000000000 C -12.031326615 -5.724096322 0.000000000 C -10.944247190 -4.869160124 0.000000000 C -10.338808038 -2.534974709 0.000000000 C -8.985760316 -3.012717974 0.000000000 C -8.192434693 -0.717181304 0.000000000 C -9.526336004 -6.767499680 0.000000000 C -9.682866449 -5.356879517 0.000000000 C -8.653891794 -4.400804217 0.000000000 C -7.911461714 -2.099192195 0.000000000 C -6.578108913 -2.564323810 0.000000000 C -5.806387518 -0.245896701 0.000000000 C -7.125796276 -6.285858068 0.000000000 C -7.349229181 -4.878790195 0.000000000 C -6.284145613 -3.951282991 0.000000000 C -5.517574956 -1.633184889 0.000000000 C -4.178728834 -2.099522550 0.000000000 C -3.424138062 0.202618721 0.000000000 C -4.737058424 -5.828536905 0.000000000 C -4.961882542 -4.420577505 0.000000000 C -3.892737039 -3.482790455 0.000000000 C -3.097430525 -1.187683989 0.000000000 C -1.730699233 -1.658846422 0.000000000 C -1.110502040 0.680446865 0.000000000 C -2.384811748 -5.350149373 0.000000000 C -2.546600674 -3.937650826 0.000000000 C -1.403364997 -3.046551554 0.000000000 C -0.715541301 -0.676400470 0.000000000 C 0.713170432 -0.676470962 0.000000000 C 1.105099243 0.680029519 0.000000000 C -0.000673053 -4.977164160 0.000000000 C -0.000879723 -3.593109373 0.000000000 C 1.399998538 -3.046541966 0.000000000 C 1.726158571 -1.659274114 0.000000000 C 3.088907501 -1.187830369 0.000000000 C 3.413577242 0.201583523 0.000000000 C 2.380884236 -5.349818198 0.000000000 C 2.540180472 -3.938378442 0.000000000 C 3.883120559 -3.483612146 0.000000000 C 4.167810371 -2.100500424 0.000000000 C 5.503697730 -1.632252402 0.000000000 C 5.791361812 -0.246027847 0.000000000 C 4.726465742 -5.828725203 0.000000000 C 4.951407014 -4.420956882 0.000000000 C 6.271404898 -3.950299333 0.000000000 C 6.560859752 -2.564412490 0.000000000 C 7.893877259 -2.094718931 0.000000000 C 8.175441759 -0.716749156 0.000000000 C 7.113957767 -6.283092448 0.000000000 C 7.335009264 -4.876554488 0.000000000 C 8.641907380 -4.398668976 0.000000000 C 8.967995800 -3.009028351 0.000000000 C 10.322227945 -2.532973131 0.000000000 C 10.649883277 -1.152489915 0.000000000 C 9.516365619 -6.770006826 0.000000000 C 9.671733891 -5.358446514 0.000000000 C 10.927903455 -4.877297400 0.000000000 C 11.314745281 -3.523759121 0.000000000 Writing output data file GB mgraphene.save Check: negative starting charge= -0.000302 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 k( 2) = ( -0.0000070 -0.0768133 0.0000000), wk = 0.5000000 k( 3) = ( -0.0207829 -0.0000043 0.0000000), wk = 0.5000000 k( 4) = ( -0.0207899 -0.0768176 0.0000000), wk = 0.5000000 Check: negative/imaginary core charge= -0.000022 0.000000 Check: negative starting charge= -0.000104 negative rho (up, down): 0.901E-03 0.000E+00 extrapolated charge 234.99577, renormalised to 240.00000 total cpu time spent up to now is 825113.33 secs per-process dynamical memory: 591.4 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 17.5 negative rho (up, down): 0.864E-03 0.000E+00 total cpu time spent up to now is 836679.69 secs total energy = -1068.09001313 Ry Harris-Foulkes estimate = -1115.18009924 Ry estimated scf accuracy < 0.12699097 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.29E-05, avg # of iterations = 12.5 negative rho (up, down): 0.805E-03 0.000E+00 total cpu time spent up to now is 843376.19 secs total energy = -1068.32156427 Ry Harris-Foulkes estimate = -1068.33514014 Ry estimated scf accuracy < 0.04931700 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.05E-05, avg # of iterations = 9.5 negative rho (up, down): 0.771E-03 0.000E+00 total cpu time spent up to now is 846460.78 secs total energy = -1068.31941742 Ry Harris-Foulkes estimate = -1068.32369757 Ry estimated scf accuracy < 0.02098853 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100802/6450a8f5/attachment-0001.htm From karthik.guda at gmail.com Tue Aug 3 03:02:39 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Mon, 2 Aug 2010 18:02:39 -0700 Subject: [Pw_forum] mixing of pseudopotentials Message-ID: Hi, I am doing calculations on NiTi and I am using the following two pseudopotentials: Ti.pbe-sp-van_ak.UPF Ni.pbe-nd-rrkjus.UPF Both are USPPs and are generated for the PBE flavor of DFT. But the Ni pseudopotential description (quantum espresso website) says non-linear core correction and the Ti pseudopotential does not. Can someone please suggest if I am mixing these pseudopotentials in the right way? regards, Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100802/484ad75f/attachment.htm From ndzsau at yahoo.co.uk Tue Aug 3 05:24:53 2010 From: ndzsau at yahoo.co.uk (Nguyen Doan Sau) Date: Tue, 3 Aug 2010 03:24:53 +0000 (GMT) Subject: [Pw_forum] about USPP installation... Message-ID: <807220.52835.qm@web28615.mail.ukl.yahoo.com> Hi all, I know this subject is quite irrelevant, but I really need advice or help on this following problem. I am doing some electronic calculation on one of my new oxide noncentrosymmetric compound, so I need some pseudopotential files for each elements in my compound. I first try using the pseudopotential files I got on Quantum Espresso website but I soon I realized that the element pseupotentials are created somewhat different so I got the "inconsistent DFT read". (http://www.democritos.it/pipermail/pw_forum/2004-September/001392.html) That link above lead me to compile the uspp-736 (http://www.physics.rutgers.edu/~dhv/uspp/). Here is the problem. I could not have g77 or f77 with intrinsic idate and itime functions so I got stuck in make the program due to Gfortran compiler don't have that functions. I try to install older version of gcc but I failed. I also tried using date_and_time function of gfortran but it did not work. I therefore would like anyone having this problem before when installing that program to help me fix the problem. Thanks so much -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/7d2ba0cf/attachment.htm From baroni at sissa.it Tue Aug 3 07:42:49 2010 From: baroni at sissa.it (Stefano Baroni) Date: Tue, 3 Aug 2010 07:42:49 +0200 Subject: [Pw_forum] about USPP installation... In-Reply-To: <807220.52835.qm@web28615.mail.ukl.yahoo.com> References: <807220.52835.qm@web28615.mail.ukl.yahoo.com> Message-ID: <6A06CC12-A3AD-4DA1-8C6C-B8220AF4A55F@sissa.it> Dont't quite understand why you cannot install g77. In any case, have you tried a google search? Googling "idate fortran" I got this as the sixth hit" http://coding.derkeiler.com/Archive/Fortran/comp.lang.fortran/2006-11/msg00180.html If anything else fails, Comment out the calls to the idate and itime routines *they are not so essential, I guess) In any case, please, sign your posts. SB On Aug 3, 2010, at 5:24 AM, Nguyen Doan Sau wrote: > Hi all, > I know this subject is quite irrelevant, but I really need advice or help on this following problem. > I am doing some electronic calculation on one of my new oxide noncentrosymmetric compound, so I need some pseudopotential files for each elements in my compound. I first try using the pseudopotential files I got on Quantum Espresso website but I soon I realized that the element pseupotentials are created somewhat different so I got the "inconsistent DFT read". (http://www.democritos.it/pipermail/pw_forum/2004-September/001392.html) > That link above lead me to compile the uspp-736 (http://www.physics.rutgers.edu/~dhv/uspp/). Here is the problem. I could not have g77 or f77 with intrinsic idate and itime functions so I got stuck in make the program due to Gfortran compiler don't have that functions. I try to install older version of gcc but I failed. I also tried using date_and_time function of gfortran but it did not work. > I therefore would like anyone having this problem before when installing that program to help me fix the problem. > Thanks so much > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/64e7b3e8/attachment.htm From hqzhou at nju.edu.cn Tue Aug 3 09:09:34 2010 From: hqzhou at nju.edu.cn (Huiqun Zhou) Date: Tue, 3 Aug 2010 15:09:34 +0800 Subject: [Pw_forum] error in running the relaxation code References: Message-ID: <6F4BA567F5354771A18667B2CDC7128C@solarflare> You have something wrong in your script. Check it yourself as you didn't give any detail of it. I think that most probably the LSF system failed to find your input file. If you check your output file more carefully, you should find information about the reason why it exited. You can try to change the line mpirun -srun pw.x -input 01_Ni3Al.in into mpirun -srun pw.x -input ./01_Ni3Al.in dr. huiqun zhou @earth sciences, nanjing university, china ----- Original Message ----- From: vicky singh To: PWSCF Forum Sent: Monday, August 02, 2010 8:18 PM Subject: [Pw_forum] error in running the relaxation code Hi I am running a code on Nickel for relaxation. the code is running fine on core 2 duo (my desktop) but when i am trying to run the code on to a cluster it is showing an error Your job looked like: ------------------------------------------------------------ # LSBATCH: User inputYour job looked like: ------------------------------------------------------------ # LSBATCH: User input mpirun -srun pw.x -input 01_Ni3Al.in ------------------------------------------------------------ Exited with exit code 1. Resource usage summary: CPU time : 0.16 sec. can anybody help me what is this exit code 1. with regards vickysingh10 research student Bangalore ------------------------------------------------------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/69a5291e/attachment.htm From eyvaz_isaev at yahoo.com Tue Aug 3 10:33:51 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 3 Aug 2010 01:33:51 -0700 (PDT) Subject: [Pw_forum] about USPP installation... In-Reply-To: <807220.52835.qm@web28615.mail.ukl.yahoo.com> References: <807220.52835.qm@web28615.mail.ukl.yahoo.com> Message-ID: <886959.79870.qm@web65713.mail.ac4.yahoo.com> Hi, Just comment the line calling idate. Then recompile, it should work. "idate" is not important. In fact, call date_and_time worked fine for me. Just tested. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Nguyen Doan Sau To: PWSCF Forum Sent: Tue, August 3, 2010 5:24:53 AM Subject: [Pw_forum] about USPP installation... That link above lead me to compile the uspp-736 (http://www.physics.rutgers.edu/~dhv/uspp/). Here is the problem. I could not have g77 or f77 with intrinsic idate and itime functions so I got stuck in make the program due to Gfortran compiler don't have that functions. I try to install older version of gcc but I failed. I also tried using date_and_time function of gfortran but it did not work. I therefore would like anyone having this problem before when installing that program to help me fix the problem. Thanks so much -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/86d1851f/attachment.htm From eyvaz_isaev at yahoo.com Tue Aug 3 10:44:10 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 3 Aug 2010 01:44:10 -0700 (PDT) Subject: [Pw_forum] mixing of pseudopotentials In-Reply-To: References: Message-ID: <556099.1449.qm@web65704.mail.ac4.yahoo.com> Hi, You can mix any pseudopotential with consistent DFT type. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Guda Karthik To: PWSCF Forum Sent: Tue, August 3, 2010 3:02:39 AM Subject: [Pw_forum] mixing of pseudopotentials Hi, I am doing calculations on NiTi and I am using the following two pseudopotentials: Ti.pbe-sp-van_ak.UPF Ni.pbe-nd-rrkjus.UPF Both are USPPs and are generated for the PBE flavor of DFT. But the Ni pseudopotential description (quantum espresso website) says non-linear core correction and the Ti pseudopotential does not. Can someone please suggest if I am mixing these pseudopotentials in the right way? regards, Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/8b4400a1/attachment.htm From padmaja_patnaik at yahoo.co.uk Tue Aug 3 15:07:41 2010 From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik) Date: Tue, 3 Aug 2010 13:07:41 +0000 (GMT) Subject: [Pw_forum] Pw_forum Digest, Vol 37, Issue 69 In-Reply-To: Message-ID: <607083.22185.qm@web26107.mail.ukl.yahoo.com> Dear Sir Thanks for your reply. Here are the output file messages. Ekample11: ? from cdiaghg : error #??????? 15 ???? diagonalization (ZHEGV*) failed ????? stopping ... Example12:? total cpu time spent up to now is????? 2.33 secs ???? WARNING: integrated charge=??? 16.99946705, expected=??? 16.00000000 ???? from electrons : error #???????? 1 ???? charge is wrong ???? stopping ... Another problem coming to picture is whever i am doing calculations for big size super cell its stopping with the following message. 7feb343d5000-7feb345d4000 ---p 00080000 08:05 229576???????????????????? /lib/libm-2.7.so 7feb345d4000-7feb345d6000 rwxp 0007f000 08:05 229576???????????????????? /lib/libm-2.7.so 7feb345d6000-7feb345f3000 r-xp 00000000 08:05 229569???????????????????? /lib/ld-2.7.so 7feb3461d000-7feb347dc000 rwxp 7feb3461d000 00:00 0 7feb347f0000-7feb347f3000 rwxp 7feb347f0000 00:00 0 7feb347f3000-7feb347f5000 rwxp 0001d000 08:05 229569???????????????????? /lib/ld-2.7.so 7fff220a8000-7fff220ee000 rwxp 7ffffffb9000 00:00 0????????????????????? [stack] 7fff221e4000-7fff221e6000 r-xp 7fff221e4000 00:00 0????????????????????? [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0????????????????? [vsyscall] Aborted 2 ?done ? running PDOS calculation for Ni...2 ?done Please suggest what can I do? regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India Message: 2 Date: Fri, 30 Jul 2010 11:16:40 -0700 (PDT) From: Eyvaz Isaev Subject: Re: [Pw_forum] error in running examples To: PWSCF Forum Message-ID: <678276.13413.qm at web65701.mail.ac4.yahoo.com> Content-Type: text/plain; charset="us-ascii" Dear Padmaja, It is hard to conclude anything based on your message. Can you please have a look at your output files for the failed runs and see what is the error message? Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Padmaja Patnaik To: pw_forum at pwscf.org Sent: Fri, July 30, 2010 8:03:58 PM Subject: [Pw_forum] error in running examples Dear all I am trying to run espresso on a 64 bit parallel machine, four processors, with Ubuntu-8.04. Few of the examples are not running successfully, like example 11, 12 and 13. It stops automatically giving the following error message. --------------------------------------------------------------------------------- cleaning /home/padmaja/tmp... done ? running self-consistent calculation for Al atom...2 Error condition encountered during test: exit status = 2 Aborting --------------------------------------------------------------------------------- ? ? ? ? ? ??? I have tried with different version of the code like, 4.0.3, 4.0.5, 4.1.1, 4.1.3 and 4.2.1. No error in the configure and make all messages. Please suggest. Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India ________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 37, Issue 69 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/f15abd8e/attachment.htm From ndzsau at yahoo.co.uk Tue Aug 3 16:14:55 2010 From: ndzsau at yahoo.co.uk (Nguyen Doan Sau) Date: Tue, 3 Aug 2010 07:14:55 -0700 (PDT) Subject: [Pw_forum] about USPP installation... In-Reply-To: <886959.79870.qm@web65713.mail.ac4.yahoo.com> Message-ID: <490598.66091.qm@web28606.mail.ukl.yahoo.com> Hi All, Thank you so much for helps. I got it installed. Just forget idate. It is not important. I knew QE have functions to generating pseudopotential too. Anyways, any suggestion in this forum is really helpful. Sau Nguyen University of Houston. From: Eyvaz Isaev Subject: Re: [Pw_forum] about USPP installation... To: "PWSCF Forum" Date: Tuesday, 3 August, 2010, 4:33 Hi, Just comment the line calling idate. Then recompile, it should? work. "idate" is not important. In fact, call date_and_time worked fine for me. Just tested. Bests, Eyvaz. ?------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/244f1346/attachment.htm From adehaopan at hotmail.com Tue Aug 3 21:07:48 2010 From: adehaopan at hotmail.com (HaoPan) Date: Wed, 4 Aug 2010 03:07:48 +0800 Subject: [Pw_forum] diagonalization ZHEGV Message-ID: I have the same problem with the ph.x calculation. When I run it on cluster, It had this problem. Is that something wrong about the compilation? Because on my PC, it didn't have this problem. Pan Hao Tulane University > Dear QE users > > I am new in this fiel. I am doing calculation for ZrO2. during the scf > calculation i get erro like "diagonalization ZHEGV failed . ihave > check my structure it is correct. I have aslo read the manual and try > all possible thing suggetsted in manual can any body tell me how to > resolve the problem. > > -- > Mayank kumar gupta > Contact No- 9869834437 > 8097400037 > 8080458227 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/8ccc0a77/attachment-0001.htm From eyvaz_isaev at yahoo.com Tue Aug 3 22:39:28 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 3 Aug 2010 13:39:28 -0700 (PDT) Subject: [Pw_forum] Example problems In-Reply-To: <607083.22185.qm@web26107.mail.ukl.yahoo.com> References: <607083.22185.qm@web26107.mail.ukl.yahoo.com> Message-ID: <147851.84227.qm@web65710.mail.ac4.yahoo.com> Dear Padmaja, Let me see these examples before I reply. As concerns crashing of your big calculations, most likely there is an insufficient memory problem on your hardware that is not related to QE code. Hopefully you use only Gamma point for your big supercell. Please, also specify your problem in Subject field of your e-mail correctly, as nobody can understand such kind subject as you posted. This one requested many times, but ... Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Padmaja Patnaik To: pw_forum at pwscf.org Sent: Tue, August 3, 2010 3:07:41 PM Subject: Re: [Pw_forum] Pw_forum Digest, Vol 37, Issue 69 Dear Sir Thanks for your reply. Here are the output file messages. Ekample11: from cdiaghg : error # 15 diagonalization (ZHEGV*) failed stopping ... Example12: total cpu time spent up to now is 2.33 secs WARNING: integrated charge= 16.99946705, expected= 16.00000000 from electrons : error # 1 charge is wrong stopping ... Another problem coming to picture is whever i am doing calculations for big size super cell its stopping with the following message. 7feb343d5000-7feb345d4000 ---p 00080000 08:05 229576 /lib/libm-2.7.so 7feb345d4000-7feb345d6000 rwxp 0007f000 08:05 229576 /lib/libm-2.7.so 7feb345d6000-7feb345f3000 r-xp 00000000 08:05 229569 /lib/ld-2.7.so 7feb3461d000-7feb347dc000 rwxp 7feb3461d000 00:00 0 7feb347f0000-7feb347f3000 rwxp 7feb347f0000 00:00 0 7feb347f3000-7feb347f5000 rwxp 0001d000 08:05 229569 /lib/ld-2.7.so 7fff220a8000-7fff220ee000 rwxp 7ffffffb9000 00:00 0 [stack] 7fff221e4000-7fff221e6000 r-xp 7fff221e4000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Aborted 2 done running PDOS calculation for Ni...2 done Please suggest what can I do? regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India > >Message: 2 >Date: Fri, 30 Jul 2010 11:16:40 -0700 (PDT) >From: Eyvaz Isaev >Subject: Re: [Pw_forum] error in running examples >To: PWSCF Forum >Message-ID: <678276.13413.qm at web65701.mail.ac4.yahoo.com> >Content-Type: text/plain; charset="us-ascii" > >Dear Padmaja, > >It is hard to conclude anything based on your message. Can you please have a >look at your output files for the failed runs and see what is the error >message? > >Bests, >Eyvaz. > >------------------------------------------------------------------- >Prof. Eyvaz Isaev, >Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >Sweden > >Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >Russia, > >isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > >________________________________ >From: Padmaja Patnaik >To: pw_forum at pwscf.org >Sent: Fri, July 30, 2010 8:03:58 PM >Subject: [Pw_forum] error in running examples > > >Dear all > >I am trying to run espresso on a 64 bit parallel machine, four processors, with >Ubuntu-8.04. Few of the examples are not running successfully, like example 11, >12 and 13. It stops automatically giving the following error message. >--------------------------------------------------------------------------------- > > >cleaning /home/padmaja/tmp... done > running self-consistent calculation for Al atom...2 >Error condition encountered during test: exit status = 2 >Aborting >--------------------------------------------------------------------------------- > > > >I have tried with different version of the code like, 4.0.3, 4.0.5, 4.1.1, 4.1.3 > >and 4.2.1. No error in the configure and make all messages. > >Please suggest. >Regards > >Padmaja Patnaik >Research Scholar >Dept of Physics >IIT Bombay >Mumbai, India > > > >________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > >End of Pw_forum Digest, Vol 37, Issue 69 >**************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/32aecd60/attachment.htm From karthik.guda at gmail.com Wed Aug 4 04:41:42 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Tue, 3 Aug 2010 19:41:42 -0700 Subject: [Pw_forum] ambiguous results with vc-relax Message-ID: Hi, I am trying to relax an orthorhombic structure using vc-relax (celldofree - xyz). I start with a structure which is at a Pressure of -20.5 Kbar and at the end of the vc-relax I get a structure which is at a pressure of -0.21 Kbar. Surprisingly, the structure at pressure closer to zero is higher in energy than the original structure by 8 * 10^-4 eV/formula unit. All the symmetry elements have been conserved during relaxation and the initial and final structures are the same. I am not able to make sense of this result. I observe this inconsistency in my B2 structure as well. Please help regarding this. regards, -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/f8a26e76/attachment.htm From elahe_afrodit at yahoo.com Wed Aug 4 07:35:42 2010 From: elahe_afrodit at yahoo.com (eli) Date: Tue, 3 Aug 2010 22:35:42 -0700 (PDT) Subject: [Pw_forum] error: q not allowed Message-ID: <260484.62592.qm@web32508.mail.mud.yahoo.com> I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r:%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 q not allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I did some phonons on a 1x1x8 grid and my input is ?&input fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc' / Plz give me some suggestion on how to correct this error. Best Regards. Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/4cc3d025/attachment.htm From skgupta.physics at gmail.com Wed Aug 4 08:18:48 2010 From: skgupta.physics at gmail.com (Sanjeev Kumar Gupta) Date: Wed, 4 Aug 2010 08:18:48 +0200 Subject: [Pw_forum] error: q not allowed In-Reply-To: <260484.62592.qm@web32508.mail.mud.yahoo.com> References: <260484.62592.qm@web32508.mail.mud.yahoo.com> Message-ID: Please visit http://www.democritos.it/pipermail/pw_forum/2006-July/004534.html, here Prof. Eyvaz. has given solution. Sanjeev Dept. of Physics Bhavnagar University, Gujarat On 4 August 2010 07:35, eli wrote: > > I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from init : error # 1 > q not allowed > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > I did some phonons on a 1x1x8 grid and my input is > &input > fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc' > / > Plz give me some suggestion on how to correct this error. > Best Regards. > > Elahe Teimouri > Computational Condensed Matter Research Lab > Physics Department, Isfahan University of Technology, Isfahan, Iran > Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- With Kind Regards, Sanjeev K. Gupta -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/a540415d/attachment.htm From abmus911 at yahoo.ie Wed Aug 4 08:25:36 2010 From: abmus911 at yahoo.ie (bayo mus) Date: Wed, 4 Aug 2010 06:25:36 +0000 (GMT) Subject: [Pw_forum] pseudopotential for compounds Message-ID: <648139.48391.qm@web29616.mail.ird.yahoo.com> Dear QE users Still learning pseudopotential I want to ask if QE can generate pseudopotential for compounds e.g AlO3 Pls refer me to any tutorials if it is possible this is very important to me. Thanks Musari A. A -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/5e486615/attachment.htm From eyvaz_isaev at yahoo.com Wed Aug 4 10:50:40 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 4 Aug 2010 01:50:40 -0700 (PDT) Subject: [Pw_forum] pseudopotential for compounds In-Reply-To: <648139.48391.qm@web29616.mail.ird.yahoo.com> References: <648139.48391.qm@web29616.mail.ird.yahoo.com> Message-ID: <695293.39216.qm@web65709.mail.ac4.yahoo.com> Dear Bayo, There is NO pseudopotential for a compound, it is for an element! So, you can use pseudopotentials from QE website for Al and O. Which one is your choice. Play around with different pseudo to understand basics of DFT. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: bayo mus To: pw_forum at pwscf.org Sent: Wed, August 4, 2010 8:25:36 AM Subject: [Pw_forum] pseudopotential for compounds Dear QE users Still learning pseudopotential I want to ask if QE can generate pseudopotential for compounds e.g AlO3 Pls refer me to any tutorials if it is possible this is very important to me. Thanks Musari A. A -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/3e25ee71/attachment.htm From padmaja_patnaik at yahoo.co.uk Wed Aug 4 11:02:37 2010 From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik) Date: Wed, 4 Aug 2010 09:02:37 +0000 (GMT) Subject: [Pw_forum] Apology In-Reply-To: Message-ID: <966322.78890.qm@web26103.mail.ukl.yahoo.com> Dear Sir I am really sorry for not modifying the subject line in my last mail to this forum. I assure you to keep this in mind for my further communications to the forum. Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India --- On Wed, 4/8/10, pw_forum-request at pwscf.org wrote: ---------------------------------------------------------------------- Message: 1 Date: Tue, 3 Aug 2010 13:39:28 -0700 (PDT) From: Eyvaz Isaev Subject: Re: [Pw_forum] Example problems To: PWSCF Forum Message-ID: <147851.84227.qm at web65710.mail.ac4.yahoo.com> Content-Type: text/plain; charset="us-ascii" Dear Padmaja, Let me see these examples before I reply. As concerns crashing of your big calculations, most likely there is an insufficient memory problem on your hardware that is not related to QE code. Hopefully you use only Gamma point for your big supercell. Please, also specify your problem in Subject field of your e-mail correctly, as nobody can understand such kind subject as you posted. This one? requested? many times,? but ... Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com _______________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/cbd773c8/attachment.htm From eyvaz_isaev at yahoo.com Wed Aug 4 11:09:47 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 4 Aug 2010 02:09:47 -0700 (PDT) Subject: [Pw_forum] error: q not allowed In-Reply-To: <260484.62592.qm@web32508.mail.mud.yahoo.com> References: <260484.62592.qm@web32508.mail.mud.yahoo.com> Message-ID: <97752.16632.qm@web65704.mail.ac4.yahoo.com> Dear Eli, This file is not a source of the message, definitely. It just states, your input data are inconsistent. You can send me your input files to see why this happens. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: eli To: pw_forum at pwscf.org Sent: Wed, August 4, 2010 7:35:42 AM Subject: [Pw_forum] error: q not allowed I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 q not allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I did some phonons on a 1x1x8 grid and my input is &input fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc' / Plz give me some suggestion on how to correct this error. Best Regards. Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/2cce29da/attachment.htm From elahe_afrodit at yahoo.com Wed Aug 4 12:41:07 2010 From: elahe_afrodit at yahoo.com (eli) Date: Wed, 4 Aug 2010 03:41:07 -0700 (PDT) Subject: [Pw_forum] error: q not allowed Message-ID: <957421.70739.qm@web32503.mail.mud.yahoo.com> Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 dear Karthik I had visited? first solution of Prof. Eyvaz: 1) use >v3.0 where you can directly put nq1, nq2, nq3 and everything will go smoothly ?I used espresso-4.0.5. and my input is ?&inputph ? tr2_ph=1.0d-14, ? prefix='MnAs', ? ldisp=.true., ? nq1=1 , nq2=1 , nq3=8 ? amass(1)=54.938, ? amass(2)=74.922, ? outdir='/home/teimouri/scratch/scf4' , ? fildyn='MnAs.dyn', ?/ but there was error yet? I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r:%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 q not allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I did some phonons on a 1x1x8 grid and my input is ?&input fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc' / Plz give me some suggestion on how to correct this error. Best Regards. Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/59d71196/attachment.htm From pnyawere at gmail.com Wed Aug 4 12:45:24 2010 From: pnyawere at gmail.com (Phillip Nyawere) Date: Wed, 4 Aug 2010 12:45:24 +0200 Subject: [Pw_forum] error: q not allowed In-Reply-To: <957421.70739.qm@web32503.mail.mud.yahoo.com> References: <957421.70739.qm@web32503.mail.mud.yahoo.com> Message-ID: I am working on the same now and I think your title should read 'phonons for mnas' and prefix to be 'PHmnas' Nyawere On Wed, Aug 4, 2010 at 12:41 PM, eli wrote: > > > Elahe Teimouri > Computational Condensed Matter Research Lab > Physics Department, Isfahan University of Technology, Isfahan, Iran > Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 > > > > > dear Karthik > > I had visited > first solution of Prof. Eyvaz: > > 1) use >v3.0 where you can directly put nq1, nq2, nq3 > and everything will go smoothly > > I used espresso-4.0.5. and my input is > > &inputph > tr2_ph=1.0d-14, > prefix='MnAs', > ldisp=.true., > nq1=1 , nq2=1 , nq3=8 > amass(1)=54.938, > amass(2)=74.922, > outdir='/home/teimouri/scratch/scf4' , > fildyn='MnAs.dyn', > / > but there was error yet? > > I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from init : error # 1 > q not allowed > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > I did some phonons on a 1x1x8 grid and my input is > &input > fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc' > / > Plz give me some suggestion > on how to correct this error. > Best Regards. > > Elahe Teimouri > Computational Condensed Matter Research Lab > Physics Department, Isfahan University of Technology, Isfahan, Iran > Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/28396b69/attachment-0001.htm From eyvaz_isaev at yahoo.com Wed Aug 4 17:29:06 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 4 Aug 2010 08:29:06 -0700 (PDT) Subject: [Pw_forum] error: q not allowed In-Reply-To: References: <957421.70739.qm@web32503.mail.mud.yahoo.com> Message-ID: <219204.77674.qm@web65709.mail.ac4.yahoo.com> Dear Phillip, The error is not related neither to the prefix nor title. In this case you should receive another message. Taking into account that Eli has got dyn-files, most likely, she has a line before (it might be empty) in ph.in file. So, there might be two reasons: 1. Inconsistent q-mesh, generated by ph.x and q2r.x 2. q-mesh applied and generated by q2.r have different number of digits, so, the threshold (probably, 6 digits in decimal) used in q2r.x is not fulfilled. Please also provide your affiliation when you submit a message to this forum, this is the forum Netiquette. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Phillip Nyawere To: PWSCF Forum Sent: Wed, August 4, 2010 12:45:24 PM Subject: Re: [Pw_forum] error: q not allowed I am working on the same now and I think your title should read 'phonons for mnas' and prefix to be 'PHmnas' Nyawere On Wed, Aug 4, 2010 at 12:41 PM, eli wrote: > >Elahe Teimouri >Computational Condensed Matter Research Lab >Physics Department, Isfahan University of Technology, Isfahan, Iran >Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 > > > >> >> >> >>dear Karthik >> >>I had visited first solution of Prof. Eyvaz: >> >>1) use >v3.0 where you can directly put nq1, nq2, nq3 >> and everything will go smoothly >> I used espresso-4.0.5. and my input is >> >> &inputph >> tr2_ph=1.0d-14, >> prefix='MnAs', >> ldisp=.true., >> nq1=1 , nq2=1 , nq3=8 >> amass(1)=54.938, >> amass(2)=74.922, >> outdir='/home/teimouri/scratch/scf4' , >> fildyn='MnAs.dyn', >> / >>but there was error yet? >> >>I am presently working on some phonon calculations for Nanowire of MnAs and I >>got an error message from the q2r: >>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from init : error # 1 >> q not allowed >> >>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >>I did some phonons on a 1x1x8 grid and my input is >> &input >> fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc' >> / >> Plz give me some suggestion >> on how to correct this error. >>Best Regards. >>Elahe Teimouri >>Computational Condensed Matter Research Lab >>Physics Department, Isfahan University of Technology, Isfahan, Iran >>Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 >> > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/ed400249/attachment.htm From rana_nand at yahoo.com Wed Aug 4 18:22:06 2010 From: rana_nand at yahoo.com (nand) Date: Wed, 4 Aug 2010 09:22:06 -0700 (PDT) Subject: [Pw_forum] Operating System for Intel Core i7 processor. In-Reply-To: References: Message-ID: <246514.41047.qm@web65810.mail.ac4.yahoo.com> Dear PW Users, To speed up my DFT calculations and for larger requirement of RAM i am using a system with an Intel core i7 processor and CentOS-5.3 as my operating system (OS). I would like to know if these two go well hand in hand or there is some other OS that can make better use of Intel core i7 processor. The isntallation of Quantum Espresso 4.2.1 was done sucessfully and is running well. However I find its not as fast as i could have expected. Does this have to do something with the installation process. Is there something to do with optimising the 8 CPUs that is seen listed in my hardware list. Thanks a Million Nand Rana Research scholar, Ranchi University. India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/0a6e040d/attachment.htm From rana_nand at yahoo.com Wed Aug 4 18:39:40 2010 From: rana_nand at yahoo.com (nand) Date: Wed, 4 Aug 2010 09:39:40 -0700 (PDT) Subject: [Pw_forum] DOS calculation with an Extra electron on a given atom Message-ID: <77902.12637.qm@web65805.mail.ac4.yahoo.com> Dear Users, I have been doing DFT calculations on a GaAssupercell with a substitutional Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I could not figure out how to do the DOS and PDOS calculations with an extra electron on (or an electron removed from) the Mn atom. Plz some one guide me for this. Thanking you all Nand Rana (Research Scholar) Ranchi University India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/ddd16416/attachment.htm From raamesh123 at rediffmail.com Wed Aug 4 20:59:04 2010 From: raamesh123 at rediffmail.com (ramesh kumar) Date: 4 Aug 2010 18:59:04 -0000 Subject: [Pw_forum] =?utf-8?q?Sumpdos=2Ex?= Message-ID: <20100804185904.18509.qmail@f6mail-144-199.rediffmail.com> Dear PWSCF members Last month there was a question how to integrate PDOS??? The answer was given by Dr Haruhiko Dekura ...one can do using sumpdos.x just to clarify my doubt...projwfc.x gives 5 d orbitals for particular 3d element. will sumpdos.x gives the contribution of that particular 3d element to the total density of states???? Exactly what sumpdos.x does??? only summing up or is there something important elementary thing i am missing???? sorry for the very elementary question with regards ramesh research scholar iitmadras india With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100804/0037c17f/attachment.htm From quantumdft at gmail.com Thu Aug 5 05:15:49 2010 From: quantumdft at gmail.com (vega lew) Date: Thu, 05 Aug 2010 11:15:49 +0800 Subject: [Pw_forum] Operating System for Intel Core i7 processor. In-Reply-To: <246514.41047.qm@web65810.mail.ac4.yahoo.com> References: <246514.41047.qm@web65810.mail.ac4.yahoo.com> Message-ID: <4C5A2CE5.1040107@gmail.com> I think whether i7 could speed up you task is depend on the demand of bandwidth of the task, because the bandwidth is enhanced in the i7 CPUs and related mother board chips. If your task require extremely large bandwidth of RAM, which is beyond your old hardware platform could give, your task could be speed up by i7 CPUs in this case. If you task only have a small demand of bandwidth of RAM, and there is no obvious communication jam between CPUs and RAM in your old hardware, you task might more depends on the frequency of CPUs. By the way how did you connect your 8 CPUs? by ether net or infiniband? The network might be another cause of the inefficient speed up. And I think i7 is a CUP for PC. For servers which performing large calculations you should choose XEON 5600 series or AMD 6100. hope helps. vega On 2010-08-05 00:22, nand wrote: > Dear PW Users, > To speed up my DFT calculations and for larger requirement of RAM i am > using a system with an Intel core i7 processor and CentOS-5.3 as my > operating system (OS). I would like to know if these two go well hand > in hand or there is some other OS that can make better use of Intel > core i7 processor. The isntallation of Quantum Espresso 4.2.1 was done > sucessfully and is running well. However I find its not as fast as i > could have expected. Does this have to do something with the > installation process. Is there something to do with optimising the 8 > CPUs that is seen listed in my hardware list. > Thanks a Million > Nand Rana > Research scholar, > Ranchi University. > India > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ================================================ Vega Lew ( weijia liu) Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China *************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China *************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/bc552088/attachment.htm From kirtinandan07 at gmail.com Thu Aug 5 06:48:54 2010 From: kirtinandan07 at gmail.com (vicky singh) Date: Thu, 5 Aug 2010 10:18:54 +0530 Subject: [Pw_forum] error in running the relaxation code In-Reply-To: <6F4BA567F5354771A18667B2CDC7128C@solarflare> References: <6F4BA567F5354771A18667B2CDC7128C@solarflare> Message-ID: Thanks a lot for your answer. actually it sounds foolish but when i gave the pw.x command again it started running. I made no changes in my command or input file name. regards vickysingh On Tue, Aug 3, 2010 at 12:39 PM, Huiqun Zhou wrote: > You have something wrong in your script. Check it yourself as you > didn't give any detail of it. I think that most probably the LSF system > failed to find your input file. If you check your output file more > carefully, > you should find information about the reason why it exited. You can try > to change the line > mpirun -srun pw.x -input 01_Ni3Al.in > into > mpirun -srun pw.x -input ./01_Ni3Al.in > > > dr. huiqun zhou > @earth sciences, nanjing university, china > > > ----- Original Message ----- > *From:* vicky singh > *To:* PWSCF Forum > *Sent:* Monday, August 02, 2010 8:18 PM > *Subject:* [Pw_forum] error in running the relaxation code > > Hi > I am running a code on Nickel for relaxation. the code is running fine on > core 2 duo (my desktop) but when i am trying to run the code on to a cluster > it is showing an error > > Your job looked like: > ------------------------------------------------------------ > # LSBATCH: User inputYour job looked like: > ------------------------------------------------------------ > # LSBATCH: User input > mpirun -srun pw.x -input 01_Ni3Al.in > ------------------------------------------------------------ > Exited with exit code 1. > Resource usage summary: > CPU time : 0.16 sec. > > can anybody help me what is this exit code 1. > > with regards > > vickysingh10 > > research student > Bangalore > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/a4f6c378/attachment-0001.htm From abmus911 at yahoo.ie Thu Aug 5 08:23:47 2010 From: abmus911 at yahoo.ie (bayo mus) Date: Thu, 5 Aug 2010 06:23:47 +0000 (GMT) Subject: [Pw_forum] Cp Message-ID: <825807.15885.qm@web29612.mail.ird.yahoo.com> Dear User, In the cp run of the examples provided in QE pls i would like to know how to choose my total energy cut off and kinetic energy cut off for wavefunction Thanks Musari A.A Department Of Physics University Of Agriculture, Abeokuta Nigeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/04b8bbbf/attachment.htm From abmus911 at yahoo.ie Thu Aug 5 08:23:57 2010 From: abmus911 at yahoo.ie (bayo mus) Date: Thu, 5 Aug 2010 06:23:57 +0000 (GMT) Subject: [Pw_forum] Cp run Message-ID: <852032.9176.qm@web29611.mail.ird.yahoo.com> Dear User, In the cp run of the examples provided in QE pls i would like to know how to choose my total energy cut off and kinetic energy cut off for wavefunction Thanks Musari A.A Department Of Physics University Of Agriculture, Abeokuta Nigeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/296af734/attachment.htm From baroni at sissa.it Thu Aug 5 08:33:37 2010 From: baroni at sissa.it (Stefano Baroni) Date: Thu, 5 Aug 2010 08:33:37 +0200 Subject: [Pw_forum] DOS calculation with an Extra electron on a given atom In-Reply-To: <77902.12637.qm@web65805.mail.ac4.yahoo.com> References: <77902.12637.qm@web65805.mail.ac4.yahoo.com> Message-ID: just do it. run the the code with one electron less, and adopt the usual precautions to deal with a charged cell. SB On Aug 4, 2010, at 6:39 PM, nand wrote: > Dear Users, > I have been doing DFT calculations on a GaAs supercell with a substitutional Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I could not figure out how to do the DOS and PDOS calculations with an extra electron on (or an electron removed from) the Mn atom. Plz some one guide me for this. > Thanking you all > Nand Rana > (Research Scholar) > Ranchi University > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/01349e72/attachment.htm From baroni at sissa.it Thu Aug 5 08:38:01 2010 From: baroni at sissa.it (Stefano Baroni) Date: Thu, 5 Aug 2010 08:38:01 +0200 Subject: [Pw_forum] Cp run In-Reply-To: <852032.9176.qm@web29611.mail.ird.yahoo.com> References: <852032.9176.qm@web29611.mail.ird.yahoo.com> Message-ID: <972FE961-FC86-4F2C-B467-01E4137E0382@sissa.it> do a static calculation and make sure that all the relevant quantities you want to calculate (total energy and, particularly, forces) are well converged. By the way, I do not quite get what a "total energy cutoff" is (whereas it is pretty clear what the "kinetic energy cutoff" is). SB On Aug 5, 2010, at 8:23 AM, bayo mus wrote: > Dear User, > In the cp run of the examples provided in QE pls i would like to know how to choose my total energy cut off and kinetic energy cut off for wavefunction > > Thanks > > Musari A.A > Department Of Physics > University Of Agriculture, Abeokuta Nigeria > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/cffef970/attachment.htm From cristian.degliesposti at unibo.it Thu Aug 5 14:54:55 2010 From: cristian.degliesposti at unibo.it (Cristian Degli Esposti Boschi) Date: Thu, 5 Aug 2010 14:54:55 +0200 Subject: [Pw_forum] Additional informations about XSpectra Message-ID: <4C5AB49F.6040209@unibo.it> Dear all, we are planning to use XSpectra and therefore I would need to understand in detail the following three elemets of the input: (1) is the energy range (xemin,xemax) referred to the Fermi energy of the preliminar scf calculation? (2) is there a special convention for the components of the wavevector and of the polarization vector? The defaults are (1,0,0) and (0,1,0); shouldn't they be orthogonal? (3) last line of input, after the $cut_occ section (question already posted on past 2/7 in this forum) Thanks for your time. Cristian -- ___________________________________________________ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 2095114 fax ++39 051 2095113 e-mail: cristian.degliesposti -AT- unibo.it web: http://www.df.unibo.it/fismat/theory ___________________________________________________ From rana_nand at yahoo.com Thu Aug 5 21:25:10 2010 From: rana_nand at yahoo.com (nand) Date: Thu, 5 Aug 2010 12:25:10 -0700 (PDT) Subject: [Pw_forum] Operating System for Intel Core i7 processor. (vega lew) In-Reply-To: References: Message-ID: <514664.92339.qm@web65804.mail.ac4.yahoo.com> Dear Vega, Thanks for your response... its been quite a useful one. At the moment its workable for me even without much knowing whats inside i7 but definately an improvement over core2duo. Another thing if you can tell me whats the maximum number(approx) of atom i can have in a supercell of GaAs in which has a zinc blende structure (plz spare me the formula given in the Users guide)... Thanks A lot Nand Rannchi India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/093d7744/attachment.htm From rana_nand at yahoo.com Thu Aug 5 21:27:29 2010 From: rana_nand at yahoo.com (nand) Date: Thu, 5 Aug 2010 12:27:29 -0700 (PDT) Subject: [Pw_forum] DOS calculation with an Extra electron on a given atom (Stefano Baroni) In-Reply-To: References: Message-ID: <455621.67474.qm@web65812.mail.ac4.yahoo.com> Dear Stefano, Thanks a lot for your reply. I would like to learn how the removal of an electron from a supercell of 17 atoms (with one Mn at the centre) would solve my purpose of finding the (doner)energy. Is it that the hole will get localised on Mn. Secondly, what is the "compensating gellium" (mentioned in input_PW.HTML doc)to remove the divergence and how is this incerted. Your help is highly appriciated. Thanking you. Nand Ranchi University India just do it. run the the code with one electron less, and adopt the usual precautions to deal with a charged cell. SB On Aug 4, 2010, at 6:39 PM, nand wrote: > Dear Users, > I have been doing DFT calculations on a GaAs supercell with a substitutional >Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I >could not figure out how to do the DOS and PDOS calculations with an extra >electron on (or an electron removed from) the Mn atom. Plz some one guide me >for this. > Thanking you all > Nand Rana > (Research Scholar) > Ranchi University > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- *************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/6f5870db/attachment.htm From jperaltac at gmail.com Thu Aug 5 22:35:29 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Thu, 5 Aug 2010 15:35:29 -0500 Subject: [Pw_forum] Hg pseudopotential Convertion problem and External Electric Field Convergence Message-ID: Dear QE - Forum I have two problems(one problem and a question) First, when i tray to convert the psuedopotential of the mercury using fhi2upf i obtain the next error : Input file > hg.optgga1.fhi read_fhi: assuming abinit format read_fhi: error reading core charge Now the question I'm using a aluminum surface and apply an external electric field, I'm using : 1 &CONTROL 2 calculation = 'scf' 3 restart_mode = 'from_scratch' 4 prefix = 'altop-19447-11' 5 tstress = .true. 6 tprnfor = .true. 7 wfcdir = '/scratch/users/jperalta/' 8 pseudo_dir = '/lustre/jperalta/pseudo/' 9 outdir = './restore' 10 tefield = .true. 11 dipfield = .true. 12 / 13 &SYSTEM 14 ibrav = 0 15 celldm(1) = 1.0 16 ecutwfc = 25 17 ecutrho = 300 18 degauss = 0.001 19 occupations = 'smearing' 20 smearing = 'mv' 21 nat = 21 22 ntyp = 1 23 nspin = 2 24 starting_magnetization= 0.1 25 edir = 3 26 emaxpos = 0.5 27 eopreg = 0.1 28 eamp = 0.019447 29 / 30 &ELECTRONS 31 conv_thr = 1D-7 32 / 33 ATOMIC_SPECIES 34 Al 26.982 Al.pbe-sp-van.UPF 35 ATOMIC_POSITIONS (angstrom) 36 Al 1.431714 0.826601 0.000000 The surface is located at bottom(z=0) no in center of the cell, but when i run sometimes the convergence is very difficult to obtain, i don't know if is frequent obtain convergence in more that 100 steps or maybe my settings are wrong and I don't put the electric field correctly. Thanks in advance PhD Joaquin Peralta C Actual PostDoc in Materials Science and Engineering Iowa State University. -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/50cbd6b8/attachment.htm From eyvaz_isaev at yahoo.com Fri Aug 6 01:04:57 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 5 Aug 2010 16:04:57 -0700 (PDT) Subject: [Pw_forum] DOS calculation with an Extra electron on a given atom In-Reply-To: <455621.67474.qm@web65812.mail.ac4.yahoo.com> References: <455621.67474.qm@web65812.mail.ac4.yahoo.com> Message-ID: <854816.41969.qm@web65701.mail.ac4.yahoo.com> Dear Nand, >I have been doing DFT calculations on a GaAs supercell with a substitutional >Mn.I would like to find the >acceptor(and Doner) energy of Mn atom > I suppose, you should read a textbook, say, R.Martin's Electronic Structure: Basic Theory and Practical Methods; review paper by Payne et al.RevModPhys, 64, 1045; textbook by Kohanoff, Electronic structure calculations for solids and molecules, Ashcroft-Mermin's textbook, and there are many many good textbooks on solid state physics, please do search in your University library) before doing such kind non-trivial calculations. >acceptor(and Doner) energy of Mn atom "Doner" is absolutely different thing (in fact, it is Turkish fast-food), but you mean "donor", obviously. > I could not figure out how to do the DOS and PDOS calculations with an extra >electron on (or an >electron removed from) the Mn atom. > Well, this one can be done with tot_charge or nelec parameters in scf file. See INPUT_PW.txt file in /DOC. Then do DOS and PDOS calculations, and compare with ideal GaAs results (bands structure, DOS and PDOS). You will see a difference. >I would like to learn how the removal of an electron from a supercell of 17 >atoms (with one Mn at the >centre) would solve my purpose of finding the >(doner)energy. Sorry, this is unclear. What is "donor energy"? I would recommend also reading a textbook (or a chapter) with describing semiconductors properties. > Is it that the hole will get localised on Mn. Nobody can tell you about that as in DFT you can not put a charged position in your input file. If you remove/add electrons, then other electrons will be redistributed during SCF calculations. An excess/deficiency of electrons leads to uncompensated Columb interaction. In order to avoid this (i.e. to make a system be neutral) a compensating jellium charge is automatically added by the program. So, you should not take care about this. Rather, you should take care about interpreting of input data and results. You can see atomic charges as a result of PDOS calculations and find whether there is a charge excess/depletion on atoms. >Secondly, what is the "compensating gellium" (mentioned in input_PW.HTML doc)to >remove the >divergence and how is this incerted. > See above. >Your help is highly appriciated. Reading any good solid state textbook is also appreciated. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: nand To: pw_forum at pwscf.org Sent: Thu, August 5, 2010 9:27:29 PM Subject: Re: [Pw_forum] DOS calculation with an Extra electron on a given atom (Stefano Baroni) Dear Stefano, Thanks a lot for your reply. Thanking you. Nand Ranchi University India just do it. run the the code with one electron less, and adopt the usual precautions to deal with a charged cell. SB On Aug 4, 2010, at 6:39 PM, nand wrote: > Dear Users, > I have been doing DFT calculations on a GaAs supercell with a substitutional >Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I >could not figure out how to do the DOS and PDOS calculations with an extra >electron on (or an electron removed from) the Mn atom. Plz some one guide me >for this. > Thanking you all > Nand Rana > (Research Scholar) > Ranchi University > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- *************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/4354fa82/attachment-0001.htm From marzari at MIT.EDU Fri Aug 6 14:33:07 2010 From: marzari at MIT.EDU (Nicola Marzari) Date: Fri, 06 Aug 2010 13:33:07 +0100 Subject: [Pw_forum] [Wannier] working in IBZ only In-Reply-To: <22980011f355ae1e16884fdc22011e72.squirrel@theory.polytechnique.fr> References: <22980011f355ae1e16884fdc22011e72.squirrel@theory.polytechnique.fr> Message-ID: <4C5C0103.8040803@mit.edu> Dear Julien, first of all, let's consider the orbital-independent case. It doesn't, sadly, without some modifications of the code. I think these shouldn't be really difficult, but I suspect they would belong more to pwscf rather than Wannier (hence the crosspost) - i.e. one could have in pwscf an option that for the nscf step calculates the u_nk at the k-points in the IBZ, and outside that they are generated by symmetry operations rather than diagonalization. A shortcut that you might be able to implement yourself in pw2wannier (unless it's already there) is that you could only calculate in pw nscf the u_nk on half the BZ, and then reconstruct the u_nk in the other half. For the orbital-dependent case, everything breaks down in the most general case (you have a different Hamiltonian for every orbital). But I suppose that if you have Hartree-Fock, or a mix of Hartree-Fock and GGA, you would still be ok in principle (Hartree-Fock codes, like Crystal, do exploit symmetry), but I'm not really sure on how complex that is to implement in the pw exx part (that I do not know). nicola Julien Vidal wrote: > Dear all > > I have a question about the possible use of symmetries in wannier90. I > want to calculate the wannier functions starting from PBE0 output from PW. > However, the non self-consistent run step described in some tutorial > examples in order to generate wave functions on a uniform grid of k points > in the whole Brillouin zone is computationally intensive when using > orbital dependent functionals. I was wondering if you can use the output > from the self-consistent PBE0 run on a set of k points restricted to the > irreducible Brillouin zone and then run Wannier90 (i.e. bypass the non > self consistent run step) > > I guess it may be feasible as it works with abinit but I dont know if it > is the same for PW. > > thank you in advance > > Julien Vidal > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu From almartinotto at gmail.com Fri Aug 6 19:13:59 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Fri, 6 Aug 2010 14:13:59 -0300 Subject: [Pw_forum] NEB calculation - Problem Message-ID: Dear all, I try to run NEB calculation, but I am having a problem trying to use the image parallelization level. I have the outdir and wfcdir directories on a shared file system e I think that the images are overwriting the .igk of the other images. How could solve this problem? Thank you very much. Andre Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100806/3f2c2860/attachment.htm From jacer.student at sina.com Sat Aug 7 16:16:05 2010 From: jacer.student at sina.com (jacer.student at sina.com) Date: Sat, 07 Aug 2010 22:16:05 +0800 Subject: [Pw_forum] question about cp.x Message-ID: <20100807141605.A01F661C44@mail2-217.sinamail.sina.com.cn>  hello, could you tell me how to control the cooling rate in the module of cp.x. Thanks. -------------------------------- ??? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100807/09a485bb/attachment.htm From orondo at MIT.EDU Sat Aug 7 21:00:52 2010 From: orondo at MIT.EDU (Peter O Orondo) Date: Sat, 7 Aug 2010 15:00:52 -0400 Subject: [Pw_forum] Same Plane Waves for two calculations Message-ID: <04a801cb3662$dd04b800$970e2800$@edu> Hi I don't know if this is possible (or even if the question makes sense), but I want to use the same set of plane waves for two different SCF calculations . Basically, I want to calculate the chemical potential of H in a metal lattice. To do that, I set up the metal lattice with H in an O-site and calculate its ground state energy. I need to compare the results with those from putting H in a large vacuum space. And to make the comparison as accurate as possible, I want the same plane waves used in the H-in-Metal-Lattice calculation to be used in the H2-in-a-vacuum calculation. Is this possible in QE? Thanks Peter Orondo Department of Electrical Engineering and Computer Science MIT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100807/dcce7b4f/attachment.htm From eyvaz_isaev at yahoo.com Sat Aug 7 23:41:02 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Sat, 7 Aug 2010 14:41:02 -0700 (PDT) Subject: [Pw_forum] Sumpdos.x In-Reply-To: <20100804185904.18509.qmail@f6mail-144-199.rediffmail.com> References: <20100804185904.18509.qmail@f6mail-144-199.rediffmail.com> Message-ID: <40319.83680.qm@web65712.mail.ac4.yahoo.com> Dear Ramesh, >From: ramesh kumar > Last month there was a question how to integrate PDOS??? Integrating PDOS you will get number of electrons for that particular state. Is that what you want? > just to clarify my doubt...projwfc.x gives 5 d orbitals for particular 3d >element. This sounds unlikely. Check your Pseudo-file. > will sumpdos.x gives the contribution of that particular 3d element to the >total density of states???? If you specify all states for a given atom then you will obtain what you mean. >Exactly what sumpdos.x does??? only summing up or is there something important >elementary thing i am >missing???? Exactly summing up of these Partial DOS which you specified. No more, but no less. Bests, Eyvaz ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100807/36693cb3/attachment.htm From lcqsigi at gmail.com Mon Aug 9 04:29:19 2010 From: lcqsigi at gmail.com (S. Sanchez) Date: Sun, 8 Aug 2010 22:29:19 -0400 Subject: [Pw_forum] Computing the Raman tensor with the CP.X code Message-ID: Dear QE users, Two weeks ago, I posted this same question, but I have not received any response from the QE users (see below). Actually, I tried to compute the Raman Tensor of an orthorombic unit cell using the CP.X code and then compare it with the results that I obtain when using the PW.X and PH.X codes. The results are different. That is why, I want to know if one can use the CP.X to compute the Raman Tensor of non-cubic unit cells; could someone in the forum advice me on this regard? Thank you, S. Sanchez ========================================= I have checked the following thread in the Quantum Espresso forum: *http://www.democritos.it/pipermail/pw_forum/2007-May/006479.html* At the moment, it is not clear to me if the method to compute the atomic forces under the influence of two force fields using the CP.X code has been actually implemented for non-cubic lattices. Or is it the case that the method is only applicable to cubic lattices? Thanks, S. Sanchez Researcher ========================================= -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100808/39240d58/attachment.htm From marcello.rosini at unimore.it Mon Aug 9 09:24:56 2010 From: marcello.rosini at unimore.it (Marcello Rosini) Date: Mon, 09 Aug 2010 09:24:56 +0200 Subject: [Pw_forum] cannot bracket Ef Message-ID: <4C5FAD48.5050605@unimore.it> Dear all I got this error from a relax calculation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from efermig : error # 1 internal error, cannot braket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%% I am using a smearing, thus I do not have the problem of unsufficient number of bands. The program makes a number of relaxations cycles and then stops. I did not find anything useful from the older post in the forum. Here find the input and the output http://cdm.unimo.it/home/fisica/rosini.marcello/pwerror.tgz Any suggestion? thanks Marcello -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dipartimento di Fisica, Universit? di Modena e Reggio Emilia and S3 National Research Centre of CNR-INFM via campi 213/a - 41125 Modena - Italy tel: +39 059.205.5067 email: marcello.rosini at unimore.it www.nanomodelling.unimore.it ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From eyvaz_isaev at yahoo.com Mon Aug 9 16:32:26 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 9 Aug 2010 07:32:26 -0700 (PDT) Subject: [Pw_forum] cannot bracket Ef Message-ID: <518021.33932.qm@web65712.mail.ac4.yahoo.com> Dear Marcelo, Inspecting of your files have shown that, 1. You used too low cutoff energy for norm-conserving pseudos. 15Ry is really very small, you should use around 60Ry for? these pseudos, but you can check, if you like (via total energy, of course) 2. As you have a rather large system? use only G-point (K_POINTS? gamma) technique. 3. I would prefer mixing_mode='local-TF' 4. Use smaller mixing coefficient, say, 0.1. 5. Try without MIXING_NDIM (i.e. by default) 6. Try smaller upscale parameter (say, 20) ? It seems there is a nasty with your structure at the last iteration. The error might be due to one of that? above mentioned.? But it might be a structure change that? requires? more bands you expect. Using smearing only and nband by default sometime fails. ? ?Usually not converged structure during 100-200 iteration is a sign that something is wrong with your structure setup (suggesting that others are OK). Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Mon, 8/9/10, Marcello Rosini wrote: > From: Marcello Rosini > Subject: [Pw_forum] cannot bracket Ef > To: pw_forum at pwscf.org > Date: Monday, August 9, 2010, 11:24 AM > Dear all > I got this error from a relax calculation > > ? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > ? ? ? from efermig : error #? ? > ? ???1 > ? ? ? internal error, cannot braket Ef > ? %%%%%%%%%%%%%%%%%%%%%%%%%%% > > I am using a smearing, thus I do not have the problem of > unsufficient > number of bands. > The program makes a number of relaxations cycles and then > stops. > I did not find anything useful from the older post in the > forum. > > Here find the input and the output > http://cdm.unimo.it/home/fisica/rosini.marcello/pwerror.tgz > > Any suggestion? > thanks > Marcello > > -- > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > ???Dipartimento di Fisica, Universit? di > Modena e Reggio Emilia > ???and S3 National Research Centre of > CNR-INFM > ???via campi 213/a - 41125 Modena - Italy > ???tel:???+39 059.205.5067 > ???email: marcello.rosini at unimore.it > > ???www.nanomodelling.unimore.it > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100809/3144559e/attachment.htm From degironc at sissa.it Mon Aug 9 17:09:20 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Mon, 09 Aug 2010 17:09:20 +0200 Subject: [Pw_forum] NEB calculation - Problem In-Reply-To: References: Message-ID: <4C601A20.6050507@sissa.it> Dear Andre Martinotto I don't think this should be the case....why do you think it could be that ? Even if this were happening (which I think shouldn't) the .igk file of each image should be the same so your problem is something else. Are you sure you are not running two instances of the same job concurrently ? or two different jobs using the same outdir ... ? Stefano de Gironcoli - SISSA and DEMOCRITOS Andre Martinotto wrote: > Dear all, > > I try to run NEB calculation, but I am having a problem trying to use the > image parallelization level. > I have the outdir and wfcdir directories on a shared file system e I think > that the images are overwriting the .igk of the other images. How could > solve this problem? > > Thank you very much. > > Andre > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From degironc at sissa.it Mon Aug 9 14:39:07 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Mon, 09 Aug 2010 14:39:07 +0200 Subject: [Pw_forum] Same Plane Waves for two calculations In-Reply-To: <04a801cb3662$dd04b800$970e2800$@edu> References: <04a801cb3662$dd04b800$970e2800$@edu> Message-ID: <4C5FF6EB.7010802@sissa.it> when comparing calculations in different structures/cells you need to use the same cut-off (wfc and density) setup... which you should have checked to be sufficient for the pseudopotentials you are using. If you are comparing different supercells of the same basic structure (such as for a defect in crystalline solid or different molecular adsorption geometries on a given surface) the use of equivalent number of k-points is also a good idea in order to hope for some cancellation of k-point sampling error. In the case of an isolated atom Gamma point sampling is instead enough stefano Peter O Orondo wrote: > > > Hi > > > > I don't know if this is possible (or even if the question makes sense), but > I want to use the same set of plane waves for two different SCF calculations > . Basically, I want to calculate the chemical potential of H in a metal > lattice. To do that, I set up the metal lattice with H in an O-site and > calculate its ground state energy. I need to compare the results with those > from putting H in a large vacuum space. And to make the comparison as > accurate as possible, I want the same plane waves used in the > H-in-Metal-Lattice calculation to be used in the H2-in-a-vacuum calculation. > > > > Is this possible in QE? > > > > Thanks > > > > Peter Orondo > > Department of Electrical Engineering and Computer Science > > MIT > > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From raamesh123 at rediffmail.com Mon Aug 9 18:10:55 2010 From: raamesh123 at rediffmail.com (ramesh kumar) Date: 9 Aug 2010 16:10:55 -0000 Subject: [Pw_forum] =?utf-8?q?sumpdos=2Ex?= Message-ID: <20100809161055.14036.qmail@f6mail-144-204.rediffmail.com> Dear prof. Eyvaz Thanks for your help. Actually i have hit the question wrongly. Suppose if i sum all the states (s, p and d states) of a 3d element it means that its summing the s states, px, py and pz and 5d orbitals. which is nothing but the contribution to the total density of states from the particular 3d element.... Is that right???? Anyway i can do it my own and check it Thankyou for your help Integrating PDOS you will get number of electrons for that particular state. Is that what you want? > just to clarify my doubt...projwfc.x gives 5 d orbitals for particular 3d >element. This sounds unlikely. Check your Pseudo-file. > will sumpdos.x gives the contribution of that particular 3d element to the >total density of states???? If you specify all states for a given atom then you will obtain what you mean. >Exactly what sumpdos.x does??? only summing up or is there something important >elementary thing i am >missing???? Exactly summing up of these Partial DOS which you specified. No more, but no less. Bests, Eyvaz With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100809/8ad210f9/attachment.htm From almartinotto at gmail.com Mon Aug 9 18:50:52 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Mon, 9 Aug 2010 13:50:52 -0300 Subject: [Pw_forum] NEB calculation - Problem In-Reply-To: <4C601A20.6050507@sissa.it> References: <4C601A20.6050507@sissa.it> Message-ID: Dear Stefano, Thanks for your answer. I'm not absolutely sure what it is. I did some tests that led me to this conclusion. Initially I have started the NEB method without using the image parallelization level and the PWscf seems to be running correctly. Below the command line I'm using: mpirun -n $NSLOTS /home/u/almartin/intel/espresso-4.1.2/bin/pw.x < /home/u/almartin/cosb3/neb/cosb3_neb.in But when I run with two images I got the following error: forrtl: severe (67): input statement requires too much data, unit 16, file /dados/almartin/neb/neb.igk6 The command line I'm using is: mpirun -n $NSLOTS /home/u/almartin/intel/espresso-4.1.2/bin/pw.x -nimage 2 < /home/u/almartin/cosb3/neb/cosb3_neb.in The "/dados/almartin/neb/" is a shared file system directory. I'm using an infrastructure in which I can not use a local directory as output or temporary directory. I did some searching the Web and found that this error occurs due to overwritten files. Best regards, Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil On Mon, Aug 9, 2010 at 12:09 PM, Stefano de Gironcoli wrote: > Dear Andre Martinotto > I don't think this should be the case....why do you think it could be > that ? > Even if this were happening (which I think shouldn't) the .igk file > of each image should be the same so your problem is something else. Are > you sure you are not running two instances of the same job concurrently > ? or two different jobs using the same outdir ... ? > Stefano de Gironcoli - SISSA and DEMOCRITOS > > Andre Martinotto wrote: > > Dear all, > > > > I try to run NEB calculation, but I am having a problem trying to use the > > image parallelization level. > > I have the outdir and wfcdir directories on a shared file system e I > think > > that the images are overwriting the .igk of the other images. How could > > solve this problem? > > > > Thank you very much. > > > > Andre > > Email: almartinotto at gmail.com > > Computing Department > > Universidade de Caxias do Sul > > Caxias do Sul - RS, Brazil > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100809/81fd5bab/attachment.htm From baroni at sissa.it Mon Aug 9 22:53:58 2010 From: baroni at sissa.it (Stefano Baroni) Date: Mon, 9 Aug 2010 22:53:58 +0200 Subject: [Pw_forum] Same Plane Waves for two calculations In-Reply-To: <04a801cb3662$dd04b800$970e2800$@edu> References: <04a801cb3662$dd04b800$970e2800$@edu> Message-ID: <9FC29D14-C653-470F-88EC-2D6A0567AD94@sissa.it> Hi Peter! It makes a lot of sense! Just use the same supercell, the same kinetic-energy cutoff, and the same k-point sampling for all the calculations you want to compare. As simple as that ... SB On Aug 7, 2010, at 9:00 PM, Peter O Orondo wrote: > > Hi > > I don?t know if this is possible (or even if the question makes sense), but I want to use the same set of plane waves for two different SCF calculations . Basically, I want to calculate the chemical potential of H in a metal lattice. To do that, I set up the metal lattice with H in an O-site and calculate its ground state energy. I need to compare the results with those from putting H in a large vacuum space. And to make the comparison as accurate as possible, I want the same plane waves used in the H-in-Metal-Lattice calculation to be used in the H2-in-a-vacuum calculation. > > Is this possible in QE? > > Thanks > > Peter Orondo > Department of Electrical Engineering and Computer Science > MIT > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100809/47e89949/attachment-0001.htm From hagai.eshet at gmail.com Tue Aug 10 09:31:55 2010 From: hagai.eshet at gmail.com (Hagai Eshet) Date: Tue, 10 Aug 2010 09:31:55 +0200 Subject: [Pw_forum] bad Fermi energy Message-ID: *Dear all, ** **I'm trying to calculate the electronic DOS for liquid sodium at high pressure. The scf calculation is going well, but the nscf stops with the following message: Message from routine efermit: internal error, cannot braket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from tweights : error # 1 bad Fermi energy %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%** ** ** **I search for this problem in the forum and found few suggestions. **So I tried to change nbnd, k-points grid, mixing_mode** and smearing but it doesn't work. Does anyone have suggestion? **Best regards, Hagai Eshet** P.S I attached my input files * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100810/a5ecb754/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.scf.in Type: application/octet-stream Size: 3921 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100810/a5ecb754/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.nscf.in Type: application/octet-stream Size: 3823 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100810/a5ecb754/attachment-0001.obj From pnyawere at gmail.com Tue Aug 10 09:38:33 2010 From: pnyawere at gmail.com (Phillip Nyawere) Date: Tue, 10 Aug 2010 09:38:33 +0200 Subject: [Pw_forum] bad Fermi energy In-Reply-To: References: Message-ID: Hi, Could you increase your Kpoint mesh to a denser one instead of 5x5x5 and find out if the code still complains. Best regards, On Tue, Aug 10, 2010 at 9:31 AM, Hagai Eshet wrote: > *Dear all, > ** > **I'm trying to calculate the electronic DOS for liquid sodium at high pressure. > The scf calculation is going well, but the nscf stops with the following message: > > Message from routine efermit: > internal error, cannot braket Ef > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from tweights : error # 1 > bad Fermi energy > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%** > ** ** > **I search for this problem in the forum and found few suggestions. > **So I tried to change nbnd, k-points grid, mixing_mode** > > and smearing but it doesn't work. > > Does anyone have suggestion? > > **Best regards, > Hagai Eshet** > > P.S I attached my input files > * > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100810/f00c2f95/attachment.htm From degironc at sissa.it Tue Aug 10 12:08:58 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 10 Aug 2010 12:08:58 +0200 Subject: [Pw_forum] bad Fermi energy In-Reply-To: References: Message-ID: <4C61253A.4080308@sissa.it> I think you need to use more bands. stefano Hagai Eshet wrote: > *Dear all, > ** > **I'm trying to calculate the electronic DOS for liquid sodium at high > pressure. > The scf calculation is going well, but the nscf stops with the > following message: > > Message from routine efermit: > internal error, cannot braket Ef > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from tweights : error # 1 > bad Fermi energy > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%** > ** ** > **I search for this problem in the forum and found few suggestions. > **So I tried to change nbnd, k-points grid, mixing_mode** > and smearing but it doesn't work. > > Does anyone have suggestion? > > **Best regards, > Hagai Eshet** > > P.S I attached my input files > * > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From eyvaz_isaev at yahoo.com Tue Aug 10 13:09:30 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 10 Aug 2010 04:09:30 -0700 (PDT) Subject: [Pw_forum] bad Fermi energy In-Reply-To: Message-ID: <445167.38218.qm@web65701.mail.ac4.yahoo.com> Hi, Just a couple of questions, not related with the particular problem: 1. Why you use cutoff energy 100Ry for an ultrasoft pseudopotential (USP)? In addition, you should specify "ecutrho" keyword for the augmented charge. It was reiterated many times in the forum that for USP the cutoff energy about 30Ry should be enough, and ecutrho is 8-10 of eutwfc. 2. You have simple cubic lattice, then why you use ibrav=0 and nosym=.ture.? The answer to your question was given by Stefano G., follow? it. Bests, Eyvaz, ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Tue, 8/10/10, Hagai Eshet wrote: From: Hagai Eshet Subject: [Pw_forum] bad Fermi energy To: pw_forum at pwscf.org Date: Tuesday, August 10, 2010, 11:31 AM Dear all, I'm trying to calculate the electronic DOS for liquid sodium at high pressure. The scf calculation is going well, but the nscf stops with the following message: Message from routine efermit: internal error, cannot braket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from tweights : error # 1 bad Fermi energy %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I search for this problem in the forum and found few suggestions. So I tried to change nbnd, k-points grid, mixing_mode and smearing but it doesn't work. Does anyone have suggestion? Best regards, Hagai Eshet P.S I attached my input files -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100810/eb9eef51/attachment.htm From vinicius.bertuzzo at gmail.com Tue Aug 10 22:06:46 2010 From: vinicius.bertuzzo at gmail.com (=?ISO-8859-1?Q?Vin=EDcius_Bertuzzo_Lima?=) Date: Tue, 10 Aug 2010 17:06:46 -0300 Subject: [Pw_forum] super cell Message-ID: Greetings! Before anything, thank you! I'm trying to optimize a super-cell of Pt-Sn intermetallic, but when I determine the atomic positions of the crystal, there is overlapping of atoms, which determine the species as the source. For example, if I determine how the platinum atom (0,0,0), the whole basis of the crystal will, in its vertices of platinum atoms, as my only two intermetallic is Pt3Sn vertices of the base would be two platinum and tin. I understand the system, which would by ibrav = 0, but still is not working. How would an input on which to determine the position of only two atoms of the base and not the whole basis? Down my input: *&CONTROL* * calculation = 'vc-relax' ,* * restart_mode = 'from_scratch' ,* * outdir = '/home/vinicius/tmp' ,* * pseudo_dir = '/home/vinicius/espresso-4.1.**3/pseudo' ,* * /* * &SYSTEM* * ibrav = 0,* * celldm(1) = 7.10082033,* * nat = 5,* * ntyp = 2,* * ecutwfc = 30 ,* * ecutrho = 300 ,* * occupations = 'smearing' ,* * degauss = 0.05 ,* * smearing = 'methfessel-paxton' ,* * /* * &ELECTRONS* * conv_thr = 1.D-8 ,* * mixing_beta = 0.7D0 ,* * /* * &IONS* * ion_dynamics = 'bfgs' ,* * bfgs_ndim = 3 ,* * /* * &CELL* * cell_dynamics = 'bfgs' ,* * cell_dofree = 'xyz' ,* * /* *CELL_PARAMETERS cubic * * 0.000000000 0.000000000 4.200000000 * * 0.000000000 1.000000000 0.000000000 * * 1.000000000 0.000000000 0.000000000 * *ATOMIC_SPECIES* * Pt 195.08400 Pt.pw91-n-van.UPF * * Sn 118.71070 Sn.pw91-n-van.UPF * *ATOMIC_POSITIONS alat * * Pt 0.000000000 0.000000000 0.000000000 0 0 0 * * Sn 1.000000000 0.000000000 0.000000000 0 0 0 * * Pt 0.500000000 0.500000000 0.707100000 0 0 0 * * Pt 0.500000000 0.500000000 -0.707100000 0 0 0 * * Sn 0.000000000 1.000000000 0.000000000 * *K_POINTS automatic * * 4 4 1 0 0 0 * Thanks again. And have a great day! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100810/73799d2f/attachment-0001.htm From sclauzer at sissa.it Wed Aug 11 09:47:12 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Wed, 11 Aug 2010 09:47:12 +0200 Subject: [Pw_forum] super cell In-Reply-To: References: Message-ID: <32F140B6-E8F0-47AE-B49F-288BA5C548BD@sissa.it> Dear Vinicius, it is not clear to me if you want to build the primitive cell of Pt3Sn or a supercell. In the former case you may use a cubic cell (ibrav=1) and put a Sn in the origin and three Pt on the faces of the cube. If you want a supercell, well, it depends if you want to extend the structure along one direction only (hence you should use a tetragonal cell) or isotropically along the three directions (the supercell will still be cubic). I don't see any reason to use ibrav=0 to specify a tetragonal cell as you are doing in your input file. Moreover it is easy to see from your input that atoms 2 and 5 will overlap with the atom in the origin (and with each other) since their positions differ by a vector of Bravais lattice. It would be very kind of you if you take a few time to sign your future posts and specify your affiliation. Thanks! Regards, GS Il giorno 10/ago/2010, alle ore 22.06, Vin?cius Bertuzzo Lima ha scritto: > Greetings! > Before anything, thank you! > > I'm trying to optimize a super-cell of Pt-Sn intermetallic, but when I determine the atomic positions of the crystal, there is overlapping of atoms, which determine the species as the source. > > For example, if I determine how the platinum atom (0,0,0), the whole basis of the crystal will, in its vertices of platinum atoms, as my only two intermetallic is Pt3Sn > vertices of the base would be two platinum and tin. > > I understand the system, which would by ibrav = 0, but still is not working. How would an input on which to determine the position of only two atoms of the base and not the whole basis? > > Down my input: > > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > outdir = '/home/vinicius/tmp' , > pseudo_dir = '/home/vinicius/espresso-4.1.3/pseudo' , > / > &SYSTEM > ibrav = 0, > celldm(1) = 7.10082033, > nat = 5, > ntyp = 2, > ecutwfc = 30 , > ecutrho = 300 , > occupations = 'smearing' , > degauss = 0.05 , > smearing = 'methfessel-paxton' , > / > &ELECTRONS > conv_thr = 1.D-8 , > mixing_beta = 0.7D0 , > / > &IONS > ion_dynamics = 'bfgs' , > bfgs_ndim = 3 , > / > &CELL > cell_dynamics = 'bfgs' , > cell_dofree = 'xyz' , > / > CELL_PARAMETERS cubic > 0.000000000 0.000000000 4.200000000 > 0.000000000 1.000000000 0.000000000 > 1.000000000 0.000000000 0.000000000 > ATOMIC_SPECIES > Pt 195.08400 Pt.pw91-n-van.UPF > Sn 118.71070 Sn.pw91-n-van.UPF > ATOMIC_POSITIONS alat > Pt 0.000000000 0.000000000 0.000000000 0 0 0 > Sn 1.000000000 0.000000000 0.000000000 0 0 0 > Pt 0.500000000 0.500000000 0.707100000 0 0 0 > Pt 0.500000000 0.500000000 -0.707100000 0 0 0 > Sn 0.000000000 1.000000000 0.000000000 > K_POINTS automatic > 4 4 1 0 0 0 > > Thanks again. And have a great day! _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/48c49391/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100811/48c49391/attachment.bin From zdw2000 at gmail.com Wed Aug 11 10:23:45 2010 From: zdw2000 at gmail.com (Wei Zhou) Date: Wed, 11 Aug 2010 16:23:45 +0800 Subject: [Pw_forum] about the program style of pwscf Message-ID: Hello everyone. In face I have learned how to write fortran program, and also have writen small program, but when I try to read the program of pwscf, I feel puzzled, is there some book about the write fortran in linux. I just want to learn write fortran in linux normally. any suggestion will be appreciated. -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/48a5f46e/attachment.htm From sclauzer at sissa.it Wed Aug 11 10:45:38 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Wed, 11 Aug 2010 10:45:38 +0200 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: Pardon me, but your question is rather bizarre. PWscf is written mostly in standard Fortran90 (plus some parts in C and F77 for library functions in clib and flib), so if you know this language you should not find very difficult to read the code. In theory, programming F90 for either Linux or Windows or whatever OS should make no difference, since it is the compiler which takes care of translating your program into a language which can be understood by your hardware/software combination (in practice there may be some small things to fix, but you don't need to care about that at this stage). Regarding the learning of F90 language, well I guess you can start with some tutorial that you can find on the web (just search for "Fortran 90 tutorial" or something similar) or borrow any F90 programming textbook from the library. Regards GS Il giorno 11/ago/2010, alle ore 10.23, Wei Zhou ha scritto: > Hello everyone. > In face I have learned how to write fortran program, and also have writen small program, but when I try to read the program of pwscf, I feel puzzled, is there some book about the write fortran in linux. I just want to learn write fortran in linux normally. > any suggestion will be appreciated. > > -- > ZhouDawei > JiLin Universiyt ,ChangChun ,China > zdw2000 at gmail.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/6d959b31/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100811/6d959b31/attachment.bin From gbilalbegovic at gmail.com Wed Aug 11 11:47:56 2010 From: gbilalbegovic at gmail.com (Goranka Bilalbegovic) Date: Wed, 11 Aug 2010 11:47:56 +0200 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: If someone is an absolute beginner, and there is nobody around in real life to help, then after finishing with the Fortran tutorial, for example: http://www.cs.mtu.edu/~shene/COURSES/cs201/NOTES/fortran.html it is perhaps rather hard to understand how Quantum Espresso and pwscf are organized. Perhaps, for computing/programming, it is useful to read about: Make: http://en.wikipedia.org/wiki/Make_(software) Configure script: http://en.wikipedia.org/wiki/Configure_script and also to check some of the Tutorials by Paolo Giannozzi: The Quantum ESPRESSO Software Distribution: http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_overview.pdf Notes on parallel computing: http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_para.pdf and, of course, a review article about QE: http://iopscience.iop.org/0953-8984/21/39/395502/ Best regards, -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/a98ae8db/attachment-0001.htm From gbilalbegovic at gmail.com Wed Aug 11 11:51:12 2010 From: gbilalbegovic at gmail.com (Goranka Bilalbegovic) Date: Wed, 11 Aug 2010 11:51:12 +0200 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: Sorry, google mail did not send my signature, hope that now is OK. On Wed, Aug 11, 2010 at 11:47 AM, Goranka Bilalbegovic < gbilalbegovic at gmail.com> wrote: > If someone is an absolute beginner, and there is nobody around in real > life to help, then after finishing with the Fortran tutorial, for example: > http://www.cs.mtu.edu/~shene/COURSES/cs201/NOTES/fortran.html > it is perhaps rather hard to understand how Quantum Espresso and pwscf are > organized. > > Perhaps, for computing/programming, it is useful to read about: > > Make: http://en.wikipedia.org/wiki/Make_(software) > Configure script: http://en.wikipedia.org/wiki/Configure_script > > and also to check some of the Tutorials by Paolo Giannozzi: > > The Quantum ESPRESSO Software Distribution: > http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_overview.pdf > Notes on parallel computing: > http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_para.pdf > > and, of course, a review article about QE: > http://iopscience.iop.org/0953-8984/21/39/395502/ > > Best regards, > -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/9b8ccd44/attachment.htm From zdw2000 at gmail.com Wed Aug 11 11:58:22 2010 From: zdw2000 at gmail.com (Wei Zhou) Date: Wed, 11 Aug 2010 17:58:22 +0800 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: first thank you for you reply in details, yes ,just like you said, the pwscf is written mostly in standard Fortran90, and what I want to is just to learn this standard style of program. 2010/8/11 Gabriele Sclauzero > > Pardon me, but your question is rather bizarre. PWscf is written mostly in > standard Fortran90 (plus some parts in C and F77 for library functions in > clib and flib), so if you know this language you should not find very > difficult to read the code. In theory, programming F90 for either Linux or > Windows or whatever OS should make no difference, since it is the compiler > which takes care of translating your program into a language which can be > understood by your hardware/software combination (in practice there may be > some small things to fix, but you don't need to care about that at this > stage). > > Regarding the learning of F90 language, well I guess you can start with > some tutorial that you can find on the web (just search for "Fortran 90 > tutorial" or something similar) or borrow any F90 programming textbook from > the library. > > Regards > > GS > > Il giorno 11/ago/2010, alle ore 10.23, Wei Zhou ha scritto: > > Hello everyone. > In face I have learned how to write fortran program, and also > have writen small program, but when I try to read the program of pwscf, I > feel puzzled, is there some book about the write fortran in linux. I just > want to learn write fortran in linux normally. > any suggestion will be appreciated. > > -- > ZhouDawei > JiLin Universiyt ,ChangChun ,China > zdw2000 at gmail.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/c9d17ba3/attachment.htm From hqzhou at nju.edu.cn Wed Aug 11 12:15:40 2010 From: hqzhou at nju.edu.cn (Huiqun Zhou) Date: Wed, 11 Aug 2010 18:15:40 +0800 Subject: [Pw_forum] about the program style of pwscf References: Message-ID: I guess you may have been familiar with programming in FORTRAN 77, what you need is to find a textbook for FORTRAN 90/95 as the syntax of FORTRAN 90/95 is to some extent different from that of FORTRAN 77. The FORTRAN xx language itself is the same whether used under Linux or Widows. huiqun zhou @earth sciences, nanjing university, china ----- Original Message ----- From: Wei Zhou To: pw_forum at pwscf.org Sent: Wednesday, August 11, 2010 4:23 PM Subject: [Pw_forum] about the program style of pwscf Hello everyone. In face I have learned how to write fortran program, and also have writen small program, but when I try to read the program of pwscf, I feel puzzled, is there some book about the write fortran in linux. I just want to learn write fortran in linux normally. any suggestion will be appreciated. -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com ------------------------------------------------------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/5ab323b0/attachment.htm From zdw2000 at gmail.com Wed Aug 11 12:21:34 2010 From: zdw2000 at gmail.com (Wei Zhou) Date: Wed, 11 Aug 2010 18:21:34 +0800 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: thank you for all replies, according to your suggestions, I think I shoud learn something about makefile ..... 2010/8/11 Huiqun Zhou > I guess you may have been familiar with programming in FORTRAN 77, > what you need is to find a textbook for FORTRAN 90/95 as the syntax > of FORTRAN 90/95 is to some extent different from that of FORTRAN 77. > The FORTRAN xx language itself is the same whether used under Linux > or Widows. > > huiqun zhou > @earth sciences, nanjing university, china > > > ----- Original Message ----- > *From:* Wei Zhou > *To:* pw_forum at pwscf.org > *Sent:* Wednesday, August 11, 2010 4:23 PM > *Subject:* [Pw_forum] about the program style of pwscf > > Hello everyone. > In face I have learned how to write fortran program, and also > have writen small program, but when I try to read the program of pwscf, I > feel puzzled, is there some book about the write fortran in linux. I just > want to learn write fortran in linux normally. > any suggestion will be appreciated. > > -- > ZhouDawei > JiLin Universiyt ,ChangChun ,China > zdw2000 at gmail.com > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/08e79275/attachment.htm From ivan.girotto at ichec.ie Wed Aug 11 15:22:43 2010 From: ivan.girotto at ichec.ie (Ivan Girotto) Date: Wed, 11 Aug 2010 14:22:43 +0100 Subject: [Pw_forum] Job openings at ICHEC Message-ID: <4C62A423.8050107@ichec.ie> An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/0449e0cc/attachment.htm From karthik.guda at gmail.com Wed Aug 11 16:55:57 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Wed, 11 Aug 2010 07:55:57 -0700 Subject: [Pw_forum] phase transformation temperature Message-ID: Hi, Can anybody suggest a way to estimate the phase transformation temperature from DFT calculations? I currently have the surface energy data and the relative phase stability data in bulk. regards, Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/41870c36/attachment.htm From dekura at sci.ehime-u.ac.jp Wed Aug 11 17:07:50 2010 From: dekura at sci.ehime-u.ac.jp (Haruhiko Dekura) Date: Thu, 12 Aug 2010 00:07:50 +0900 Subject: [Pw_forum] phase transformation temperature In-Reply-To: References: Message-ID: Dear Karthik Do you mean you want to calculate thermodynamic energy? If so, you should obtain phonon spectra of both phases, and calculate the free energy ( then, you should have the transition temperature Tc). If you want also consider the effect of thermal expansion, I think quasi-harmonic approximation is good way for the purpose. Best Regards, Haruhiko Dekura > Hi, > > Can anybody suggest a way to estimate the phase transformation temperature from DFT calculations? I currently have the surface energy data and the relative phase stability data in bulk. > > > > regards, > Karthik Guda > Graduate Student > Materials Engineering > Purdue University > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From degironc at sissa.it Wed Aug 11 17:09:43 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 11 Aug 2010 17:09:43 +0200 Subject: [Pw_forum] phase transformation temperature In-Reply-To: References: Message-ID: <4C62BD37.1050600@sissa.it> in order to estimate a transition temperature you need to evaluate a free energy. which is not an easy task ... read a good book on statistical mechanics and atomistic simulations. If it is a solid-solid phase transition (like the alpha tin-beta tin trasition) well below melting temperature teh quasi-harmonic approximation may be helpful [see for instance Pavone, Baroni,de Gironcoli - PRB 57, 10421-10423 (1998)] stefano Guda Karthik wrote: > Hi, > > Can anybody suggest a way to estimate the phase transformation > temperature from DFT calculations? I currently have the surface energy data > and the relative phase stability data in bulk. > > > > regards, > Karthik Guda > Graduate Student > Materials Engineering > Purdue University > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From brad.malone at gmail.com Wed Aug 11 17:36:12 2010 From: brad.malone at gmail.com (Brad Malone) Date: Wed, 11 Aug 2010 08:36:12 -0700 Subject: [Pw_forum] about the program style of pwscf Message-ID: The book 'FORTRAN 90/95 for Scientists and Engineers' goes through basic FORTRAN 90 syntax, and is pretty good. There's a new book out for FORTRAN 95/2003, but the differences should be minor. Best, Brad Malone UC Berkeley On Wed, Aug 11, 2010 at 3:19 AM, wrote: > > first thank you for you reply in details, yes ,just like you said, the > pwscf > is written mostly in standard Fortran90, and what I want to is just to > learn > this standard style of program. > 2010/8/11 Gabriele Sclauzero > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/26645d79/attachment.htm From gbilalbegovic at gmail.com Wed Aug 11 17:42:55 2010 From: gbilalbegovic at gmail.com (Goranka Bilalbegovic) Date: Wed, 11 Aug 2010 17:42:55 +0200 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: On Wed, Aug 11, 2010 at 5:36 PM, Brad Malone wrote: > The book 'FORTRAN 90/95 for Scientists and Engineers' goes through basic > FORTRAN 90 syntax, and is pretty good. There's a new book out for FORTRAN > 95/2003, but the differences should be minor. > > New books for Fortran 95/2003 are: M. Metcalf, J. Reid, Fortran 95/2003 Explained, Oxford University Press (2004) S. J. Chapman, Fortran 95/2003 for Scientists and Engineers, McGraw Hill (2007) J. C. Adams, W. S. Brainerd, R. A. Hendrickson, R. E. Maine, J. T. Martin, B. T. Smith, The Fortran 2003 Handbook, Springer (2009) W. S. Brainerd, Guide to Fortran 2003 Programming, Springer (2009) Best regards, -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100811/3c8babcb/attachment.htm From zdw2000 at gmail.com Thu Aug 12 04:15:59 2010 From: zdw2000 at gmail.com (Wei Zhou) Date: Thu, 12 Aug 2010 10:15:59 +0800 Subject: [Pw_forum] about the program style of pwscf In-Reply-To: References: Message-ID: thank you very much for all you suggestions. best regards 2010/8/11 Goranka Bilalbegovic > > > On Wed, Aug 11, 2010 at 5:36 PM, Brad Malone wrote: > >> The book 'FORTRAN 90/95 for Scientists and Engineers' goes through basic >> FORTRAN 90 syntax, and is pretty good. There's a new book out for FORTRAN >> 95/2003, but the differences should be minor. >> >> > New books for Fortran 95/2003 are: > > M. Metcalf, J. Reid, Fortran 95/2003 Explained, Oxford University Press > (2004) > > S. J. Chapman, Fortran 95/2003 for Scientists and Engineers, McGraw Hill > (2007) > > J. C. Adams, W. S. Brainerd, R. A. Hendrickson, R. E. Maine, J. T. Martin, > B. T. Smith, The Fortran 2003 Handbook, Springer (2009) > > W. S. Brainerd, Guide to Fortran 2003 Programming, Springer (2009) > > Best regards, > -- > Goranka Bilalbegovic, > Department of Physics, Faculty of Science, > University of Zagreb, Croatia > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100812/d8a5f3fa/attachment-0001.htm From Norbert.Nemec.List at gmx.de Thu Aug 12 13:46:46 2010 From: Norbert.Nemec.List at gmx.de (Norbert Nemec) Date: Thu, 12 Aug 2010 13:46:46 +0200 Subject: [Pw_forum] Nondeterministic rounding errors? Message-ID: <20100812114646.85600@gmx.net> Has anyone seen something like this before: I start two MD runs that are identical except for the initial velocities. Both are started on the same Cray machine on different but identical sets of cores, using the same binary. In my understanding, the first SCF loop should produce binary identical results. Yet - the wave function produced by pw2casino shows differences in the last bit of many floating point values. Is there any point where non-determinism might affect rounding? Perhaps somewhere in the MPI communications? -- GMX DSL SOMMER-SPECIAL: Surf & Phone Flat 16.000 f?r nur 19,99 ?/mtl.!* http://portal.gmx.net/de/go/dsl From Norbert.Nemec.List at gmx.de Thu Aug 12 13:54:25 2010 From: Norbert.Nemec.List at gmx.de (Norbert Nemec) Date: Thu, 12 Aug 2010 13:54:25 +0200 Subject: [Pw_forum] Nondeterministic rounding errors? In-Reply-To: <20100812114646.85600@gmx.net> References: <20100812114646.85600@gmx.net> Message-ID: <20100812115425.211550@gmx.net> I can actually answer my own question by the statement that I found on the web: "MPI standard encourages but does not enforce determinism in reduction operations" This makes clear that identical runs of PWSCF may well produce different results. Probably worth to keep this in mind for the future... -------- Original-Nachricht -------- > Datum: Thu, 12 Aug 2010 13:46:46 +0200 > Von: "Norbert Nemec" > An: PWSCF Forum > Betreff: [Pw_forum] Nondeterministic rounding errors? > Has anyone seen something like this before: > > I start two MD runs that are identical except for the initial velocities. > Both are started on the same Cray machine on different but identical sets > of cores, using the same binary. In my understanding, the first SCF loop > should produce binary identical results. Yet - the wave function produced by > pw2casino shows differences in the last bit of many floating point values. > > Is there any point where non-determinism might affect rounding? Perhaps > somewhere in the MPI communications? -- GMX DSL SOMMER-SPECIAL: Surf & Phone Flat 16.000 f?r nur 19,99 ?/mtl.!* http://portal.gmx.net/de/go/dsl From 1009ukumar at gmail.com Thu Aug 12 14:35:32 2010 From: 1009ukumar at gmail.com (sonu kumar) Date: Thu, 12 Aug 2010 18:05:32 +0530 Subject: [Pw_forum] This is a supercell, fractional translation are disabled ? Message-ID: Dear All QE users, While doing scf calculations on alpha O2 crystal, i got a massage : Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000) This is a supercell, fractional translation are disabled Although code correctly predicts the space group, is there something wrong in the input coordinates? However, i checked the structure in Xcrysden, and found it to be correct (i.e. correct bond lengths, angles, distances between atoms). Can anybody help me out? Below is the part of input file: ################################################################# &system ibrav = 12, celldm(1)=9.5860, celldm(2)=1.06271, celldm(3)=0.67699, celldm(4)=-0.672625 nat=4, ntyp=1, nbnd=12, ecutwfc=40, ecutrho=300, / ATOMIC_SPECIES O 8.0000 O.pbe-van_ak.UPF ATOMIC_POSITIONS (crystal) O 0.171000 0.105000 0.000000 O -0.171000 -0.105000 0.000000 O 0.171000 0.605000 0.500000 O -0.171000 0.395000 0.500000 ################################################################# With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100812/3b44e22a/attachment.htm From 1009ukumar at gmail.com Thu Aug 12 14:43:43 2010 From: 1009ukumar at gmail.com (sonu kumar) Date: Thu, 12 Aug 2010 18:13:43 +0530 Subject: [Pw_forum] crystal structure and atomic coordinates of individual elements? Message-ID: Dear all QE users, Can anybody provide me any help or link etc, where i can find the crystal structure and wyckoff positions of individual elements like Ti, O, Rh etc. I shall be very thankful to you . With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100812/e5f2bde9/attachment.htm From eyvaz_isaev at yahoo.com Thu Aug 12 15:31:26 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 12 Aug 2010 06:31:26 -0700 (PDT) Subject: [Pw_forum] This is a supercell, fractional translation are disabled ? In-Reply-To: Message-ID: <480770.90016.qm@web65703.mail.ac4.yahoo.com> Dear Kumar, The message is just warning for you, a signal, be sure that your structure is correct. This prevents adding? additional nonfractional translations. So, it is OK, if you really use a supercell. And this is very likely as according to http://cst-www.nrl.navy.mil/lattice/struk/aO2.html alpha-O2 is a? base-centered monoclinic lattice with 2 atoms in the unit cell, but? you used simple monoclinic with 4 atoms, that is why you got such kind message. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Thu, 8/12/10, sonu kumar <1009ukumar at gmail.com> wrote: From: sonu kumar <1009ukumar at gmail.com> Subject: [Pw_forum] This is a supercell, fractional translation are disabled ? To: pw_forum at pwscf.org Date: Thursday, August 12, 2010, 4:35 PM Dear All QE users, While doing scf calculations on alpha O2 crystal, i got a massage : Found symmetry operation: I + (? 0.0000 -0.5000 -0.5000) ???? This is a supercell, fractional translation are disabled Although code correctly predicts the space group, is there something wrong in the input coordinates? However, i checked the structure in Xcrysden, and found it to be correct (i.e. correct bond lengths, angles, distances between atoms). Can anybody help me out? Below is the part of input file: ################################################################# &system ??? ibrav = 12, ??? celldm(1)=9.5860, celldm(2)=1.06271, celldm(3)=0.67699, celldm(4)=-0.672625 ??? nat=4, ntyp=1,???????????? ??? nbnd=12,?????????????????? ??? ecutwfc=40,????????????????? ??? ecutrho=300,????????????? ?/ ATOMIC_SPECIES ?O??? 8.0000 O.pbe-van_ak.UPF?? ATOMIC_POSITIONS (crystal) O? 0.171000? 0.105000 0.000000 O -0.171000 -0.105000 0.000000 O? 0.171000? 0.605000 0.500000 O -0.171000? 0.395000 0.500000 ################################################################# With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100812/d71c3c87/attachment.htm From eyvaz_isaev at yahoo.com Thu Aug 12 15:35:15 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 12 Aug 2010 06:35:15 -0700 (PDT) Subject: [Pw_forum] crystal structure and atomic coordinates of individual elements? In-Reply-To: Message-ID: <927373.12886.qm@web65705.mail.ac4.yahoo.com> Please see my previous mail. Or see Bilbao Crystallographic Server for which you have to know the Wykoff positions possible. Bests, Evvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Thu, 8/12/10, sonu kumar <1009ukumar at gmail.com> wrote: From: sonu kumar <1009ukumar at gmail.com> Subject: [Pw_forum] crystal structure and atomic coordinates of individual elements? To: pw_forum at pwscf.org, "sonu kumar" Date: Thursday, August 12, 2010, 4:43 PM Dear all QE users, Can anybody provide me any help or link? etc, where i can find the? crystal structure and wyckoff positions of individual elements like Ti, O, Rh etc. I shall be very thankful to you . With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100812/7f857c43/attachment.htm From Michael.Mehl at nrl.navy.mil Thu Aug 12 17:49:13 2010 From: Michael.Mehl at nrl.navy.mil (Mike Mehl) Date: Thu, 12 Aug 2010 11:49:13 -0400 Subject: [Pw_forum] crystal structure and atomic coordinates of individual elements? In-Reply-To: References: Message-ID: <4C6417F9.2040408@nrl.navy.mil> @Book{donohue74:elements, author = {Jerry Donohue}, title = {The Structures of the Elements}, publisher = {John Wiley \& Sons}, year = 1974, address = {New York}} He's a little out of date for some elements, e.g. Boron. The American Mineralogist Crystal Structure Database is also helpful. There is even a structure for gamma-oxygen. http://rruff.geo.arizona.edu/AMS/amcsd.php On 08/12/2010 08:43 AM, sonu kumar wrote: > Dear all QE users, > > Can anybody provide me any help or link etc, where i can find the > crystal structure and wyckoff positions of individual elements like Ti, > O, Rh etc. > > I shall be very thankful to you . -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC From arebol2 at uic.edu Fri Aug 13 01:23:34 2010 From: arebol2 at uic.edu (=?iso-8859-1?Q?=22Alejandro_R=E9bola=22?=) Date: Thu, 12 Aug 2010 18:23:34 -0500 Subject: [Pw_forum] problem to converge using constrained_magnetization Message-ID: <01cb60ab98cc3aae3a8b1cfcfcaa7c22.squirrel@webmail.uic.edu> Dear all, I'm performing a scf calculation for an AFM structure. I fix the magnetic moments of the Fe ions using, for instance: starting_magnetization(1)=0.7 starting_magnetization(2)=-0.7 constrained_magnetization='atomic' I use the experimental structure of the system and perform a scf calculation for different magnetic moments (I want to estimate the GS magnetic moment). My problem is that the system only converges for one value of the starting magnetization (0.5) and doesn't converge in all the other cases I've tried. According to the pwscf documentation, LAMBDA, the Lagrange multiplier for the magnetic penalty term, ".. is reduced in the first iterations and is increased slowly up to the input value." (I've tried LAMBDA=1,10,20,30,50) Then, could it be that I should use much bigger values for LAMBDA? Is there a default value for it? I couldn't find it. Thank you in advance for you help. Best regards, Alejandro From 1009ukumar at gmail.com Fri Aug 13 06:05:11 2010 From: 1009ukumar at gmail.com (sonu kumar) Date: Fri, 13 Aug 2010 09:35:11 +0530 Subject: [Pw_forum] This is a supercell, fractional translation are disabled ? Message-ID: Respected Prof. Eyvaz Isaev, Thank you very much. With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100813/bbd4e820/attachment.htm From 1009ukumar at gmail.com Fri Aug 13 06:08:21 2010 From: 1009ukumar at gmail.com (sonu kumar) Date: Fri, 13 Aug 2010 09:38:21 +0530 Subject: [Pw_forum] crystal structure and atomic coordinates of individual elements? Message-ID: Dear Prof.Eyvaz Isaev and Michael J. Mehl, Thank you for these nice links. -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100813/23067041/attachment.htm From sclauzer at sissa.it Fri Aug 13 10:45:30 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Fri, 13 Aug 2010 10:45:30 +0200 Subject: [Pw_forum] problem to converge using constrained_magnetization In-Reply-To: <01cb60ab98cc3aae3a8b1cfcfcaa7c22.squirrel@webmail.uic.edu> References: <01cb60ab98cc3aae3a8b1cfcfcaa7c22.squirrel@webmail.uic.edu> Message-ID: Il giorno 13/ago/2010, alle ore 01.23, Alejandro R?bola ha scritto: > Dear all, > > I'm performing a scf calculation for an AFM structure. I fix the magnetic > moments of the Fe ions using, for instance: > > starting_magnetization(1)=0.7 > starting_magnetization(2)=-0.7 > > constrained_magnetization='atomic' > > I use the experimental structure of the system and perform a scf > calculation for different magnetic moments (I want to estimate the GS > magnetic moment). > > My problem is that the system only converges for one value of the starting > magnetization (0.5) and doesn't converge in all the other cases I've > tried. > According to the pwscf documentation, LAMBDA, the Lagrange multiplier for > the magnetic penalty term, ".. is reduced in the first iterations and is > increased slowly up to the input value." (I've tried LAMBDA=1,10,20,30,50) Which version of the code are you using? In v4.2 the documentation about lambda reads: Variable: lambda Type: REAL See: constrained_magnetization Default: 1.d0 Description: parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda which I think is consistent with what the code does (i.e., lambda in NOT reduced and then increased automatically). Please try what suggested in the Nota Bene. You may also need to play a little bit with the mixing_beta value. The constraints on the magnetic moments are applied to the system in subroutine PW/add_bfield.f90. > Then, could it be that I should use much bigger values for LAMBDA? Is > there a default value for it? I couldn't find it. The default is 1.d0, as stated in the documentation. HTH GS > > Thank you in advance for you help. > > Best regards, > > Alejandro > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100813/524cc8a9/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100813/524cc8a9/attachment.bin From raamesh123 at rediffmail.com Fri Aug 13 13:02:47 2010 From: raamesh123 at rediffmail.com (ramesh kumar) Date: 13 Aug 2010 11:02:47 -0000 Subject: [Pw_forum] =?utf-8?q?Atomic_positions_and_Wyckoff_co-ordinates?= In-Reply-To: Message-ID: <1281682941.S.7773.4062.F.H.TnB3X2ZvcnVtLXJlcXVlc3RAcHdzY2Yub3JnAFB3X2ZvcnVtIERpZ2VzdCwgVm9sIDM4LCBJc3N1ZSAyMA__.f6-144-155.1281697367.33605@webmail.rediffmail.com> Dear Sonu kumar Just to add some additional links apart from prof Eyvaz and Michael J. Mehl suggestions. If you want to know the atom positions of particular element or alloys its necessary to know atleast one among the following three 1. Space group symbol 2. Structure symbol 3. Pearson symbol which you will observe in the link given by Prof Eyvaz....(nrl-navy) If you know space group symbol please try this link ...very handy and easy to work with.... http://cci.lbl.gov/cctbx/explore_symmetry.html hope this helps With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100813/474a3e4c/attachment.htm From vovi47 at yahoo.com Fri Aug 13 22:34:03 2010 From: vovi47 at yahoo.com (Vi Vo) Date: Fri, 13 Aug 2010 13:34:03 -0700 (PDT) Subject: [Pw_forum] Electron-phonon calculation Message-ID: <854040.68552.qm@web114507.mail.gq1.yahoo.com> Dear PWSCF Users, I would like to calculate energy shift at the minimun conduction band (CB) by moving the atoms along the eigen vectors (a way to see the electron-phonon interaction,a nd I will use this for other further calculations). I have done this manually so far. Now I would like to know if I can can do this using linear response in QE. I searched and see example07, which shows how to calculate electron-phonon coupling. In this example, I see I can obtain the electron-phonon coupling constant at different broadenings. I saw in the output file, there is also band calculation. I guessed this band data should also take into consideration of electron-phonon interaction, but I am not sure. From this band data, I still cannot know how get the eigen value at CB minimum with electron-phonon taken into consideration. As for usual band calculation, I just need to perform a nscf calculation after a scf calculation to obtain an eigen value at a kpt. My question is as follows: If you know how to to get the energy shift due to electron-phonon interaction (as I described above) using the electron-phonon code in QE, could you show me or give me some advise. (I am also thinking of printing out the matrix elements, but I need to search into the code for this). I appreciate very much for your help, Vi Vo Chemical Engineering Department University of Houston -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100813/453afc42/attachment.htm From giannozz at democritos.it Sat Aug 14 11:22:00 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 11:22:00 +0200 Subject: [Pw_forum] NEB calculation - Problem In-Reply-To: References: <4C601A20.6050507@sissa.it> Message-ID: On Aug 9, 2010, at 18:50 , Andre Martinotto wrote: > But when I run with two images I got the following error: > > forrtl: severe (67): input statement requires too much data, unit > 16, file /dados/almartin/neb/neb.igk6 [...] > I did some searching the Web and found that this error occurs due > to overwritten files. definitely so. However this should not happen, because the code creates separate subdirectories for each image and all I/O is performed there. Are files outdir/prefix_N created (N=1,..,nimage)? Have you tried with a different machine? P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 11:52:30 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 11:52:30 +0200 Subject: [Pw_forum] Sumpdos.x In-Reply-To: <20100804185904.18509.qmail@f6mail-144-199.rediffmail.com> References: <20100804185904.18509.qmail@f6mail-144-199.rediffmail.com> Message-ID: <2589202D-A026-40B6-B68E-BE24007EA0D6@democritos.it> On Aug 4, 2010, at 20:59 , ramesh kumar wrote: > Last month there was a question how to integrate PDOS??? that is: f(e)=\int_{e' Exactly what sumpdos.x does??? please look inside the code (PP/sumpdos.f90): it is very simple. It just sums the pdos contribution from different atoms. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 11:56:54 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 11:56:54 +0200 Subject: [Pw_forum] Operating System for Intel Core i7 processor. (vega lew) In-Reply-To: <514664.92339.qm@web65804.mail.ac4.yahoo.com> References: <514664.92339.qm@web65804.mail.ac4.yahoo.com> Message-ID: <90BD1A49-D2B3-4771-9F01-9F3F2131F481@democritos.it> On Aug 5, 2010, at 21:25 , nand wrote: > Another thing if you can tell me whats the maximum number(approx) > of atom i can have in a supercell of GaAs in which has a zinc > blende structure what do you mean? supercells can be arbitrarily big --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 12:12:42 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 12:12:42 +0200 Subject: [Pw_forum] Hg pseudopotential Conversion problem In-Reply-To: References: Message-ID: <4A51EA66-9F5D-42C7-A2FD-3EB9514443BA@democritos.it> On Aug 5, 2010, at 22:35 , joaquin peralta wrote: > read_fhi: error reading core charge have a look at upftools/fhi2upf.f90, line 163: DO i=1,mesh ### the error occurs here: READ(iunps,*,end=10, err=20) r, rho_atc_(i), drhoc, d2rhoc ### IF ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) THEN WRITE(6,'("read_fhi: radial grid for core charge? stopping")') STOP ENDIF ENDDO nlcc_ = .true. ! ---------------------------------------------------------- WRITE (6,'(a)') 'Pseudopotential with NLCC successfully read' ! ---------------------------------------------------------- RETURN 10 CONTINUE ! ---------------------------------------------------------- WRITE (6,'(a)') 'Pseudopotential without NLCC successfully read' ! ---------------------------------------------------------- RETURN ! 20 WRITE(6,'("read_fhi: error reading core charge")') the format of the core charge is not what it is expected. If you know what the correct format is, please let us know. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 12:26:23 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 12:26:23 +0200 Subject: [Pw_forum] vc-relax applied to my 60 atom supercell In-Reply-To: References: Message-ID: <07E6BA09-D83A-4FB7-88B1-EE7E7EF7894C@democritos.it> On Aug 2, 2010, at 15:47 , Elie Moujaes wrote: > The next calculation started but it stopped at iteration #4. What > does that mean? it depends. Why did it stop? if it stopped for no apparent reason, it may have simply exceeded the maximum amount of time: > total cpu time spent up to now is 846460.78 secs P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 12:27:46 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 12:27:46 +0200 Subject: [Pw_forum] ambiguous results with vc-relax In-Reply-To: References: Message-ID: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > I am trying to relax an orthorhombic structure using vc-relax > (celldofree - xyz). I start with a structure which is at a Pressure > of -20.5 Kbar and at the end of the vc-relax I get a structure > which is at a pressure of -0.21 Kbar. Surprisingly, the structure > at pressure closer to zero is higher in energy than the original > structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > have been conserved during relaxation and the initial and final > structures are the same. I am not able to make sense of this > result. I observe this inconsistency in my B2 structure as well. > Please help regarding this. hard to help without input and output P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 12:45:54 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 12:45:54 +0200 Subject: [Pw_forum] Generating Pseudo potential In-Reply-To: <395056.21720.qm@web114514.mail.gq1.yahoo.com> References: <395056.21720.qm@web114514.mail.gq1.yahoo.com> Message-ID: On Aug 1, 2010, at 6:34 , Vi Vo wrote: > I am learning how to generate a pseudo potential (PP) from the > tutor notes. I don't know based on what criteria to chose the > "rlderiv" at which ""nld" logarithmic derivatives are calculated. I would choose something in the order of half a typical bond-bond distance P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 14 12:52:29 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 12:52:29 +0200 Subject: [Pw_forum] STOP ERROR reading file header In-Reply-To: <122321.44697.qm@web65708.mail.ac4.yahoo.com> References: <122321.44697.qm@web65708.mail.ac4.yahoo.com> Message-ID: On Jul 30, 2010, at 16:15 , Eyvaz Isaev wrote: > The stars mean you use more than 9999 k-points that seems to be > quite unreasonable. Use less k-points. or replace the stars with the correct value, as reprinted in the pw.x output (hopefully with a less strict format: there are cases in which a large number of k-points are needed) Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From padmaja_patnaik at yahoo.co.uk Sat Aug 14 16:02:10 2010 From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik) Date: Sat, 14 Aug 2010 14:02:10 +0000 (GMT) Subject: [Pw_forum] FM and AFM calculations Message-ID: <536583.12843.qm@web26105.mail.ukl.yahoo.com> Dear All I have a doubt in the input for FM and AFM calculations. I am calculating for a compound semiconductor. If i have three different elements in the sample. I want to proceed with FM calculations then in the input I give nspin =2 and some positive value for starting magnetization for each element in the sample. Again for AFM calculations I give the input as nspin =2 and zero starting magnetization for all the three elements. Is this correct? Thanking in advance regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/4b07513a/attachment.htm From farzad_c81 at yahoo.com Sat Aug 14 16:02:41 2010 From: farzad_c81 at yahoo.com (Farzad Molani) Date: Sat, 14 Aug 2010 07:02:41 -0700 (PDT) Subject: [Pw_forum] the best k-point Message-ID: <833701.88065.qm@web55702.mail.re3.yahoo.com> Hello, Farzad Molani, Ph.D Student, Department of Theoretical Physical Chemistry, K. N. Toosi University of Technology, Tehran, Iran. Tel.: 009891 4442 3308 Tel.: 009821 2306 4280 Fax: 009821 2285 3650 Web: http://www.chem.kntu.ac.ir/~sjalili:/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/21f863e3/attachment.htm From farzad_c81 at yahoo.com Sat Aug 14 16:07:12 2010 From: farzad_c81 at yahoo.com (Farzad Molani) Date: Sat, 14 Aug 2010 07:07:12 -0700 (PDT) Subject: [Pw_forum] the best k-point Message-ID: <268532.81796.qm@web55704.mail.re3.yahoo.com> hello, I'm going to achieve the best kpoint and cut-off for my system. I got results but I do'nt know, What is the best choice for K-point and cut -off? I attached the file and please help me, thanks in advance.? Farzad Molani, Ph.D Student, Department of Theoretical Physical Chemistry, K. N. Toosi University of Technology, Tehran, Iran. Tel.: 009891 4442 3308 Tel.: 009821 2306 4280 Fax: 009821 2285 3650 Web: http://www.chem.kntu.ac.ir/~sjalili:/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/44d847a8/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: cut off and energy .doc Type: application/msword Size: 73728 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100814/44d847a8/attachment-0001.doc From matteo at umn.edu Sat Aug 14 16:39:26 2010 From: matteo at umn.edu (Matteo Cococcioni) Date: Sat, 14 Aug 2010 16:39:26 +0200 Subject: [Pw_forum] FM and AFM calculations In-Reply-To: <536583.12843.qm@web26105.mail.ukl.yahoo.com> References: <536583.12843.qm@web26105.mail.ukl.yahoo.com> Message-ID: Dear Padmaja, if you give zero starting_magnetization to all the atoms in your system you will obtain a non magnetic solution. The code won't be able to evolve any finite magnetization on any atom. what you should do is to give finite magnetization to atoms, some positive some negative, so that an antiferromagnetic solution can in principle appear. The AFM solution could be not unique, however, so different initial configurations could correspond to different final results. hope this helps, Matteo On Sat, Aug 14, 2010 at 4:02 PM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Dear All > > I have a doubt in the input for FM and AFM calculations. I am calculating > for a compound semiconductor. If i have three different elements in the > sample. I want to proceed with FM calculations then in the input I give > nspin =2 and some positive value for starting magnetization for each element > in the sample. Again for AFM calculations I give the input as nspin =2 and > zero starting magnetization for all the three elements. Is this correct? > > Thanking in advance > regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/e91df84a/attachment.htm From farzad_c81 at yahoo.com Sat Aug 14 16:41:31 2010 From: farzad_c81 at yahoo.com (Farzad Molani) Date: Sat, 14 Aug 2010 07:41:31 -0700 (PDT) Subject: [Pw_forum] the best choice for k-point Message-ID: <7902.71163.qm@web55706.mail.re3.yahoo.com> hello QE users,? I'm going to achieve the best kpoint and cut-off for my system. I got results but I do'nt know, What is the best choice for K-point? please help me, thanks in advance.? ?energy(Ry)??????????? k-point -270.57530321?????? 1 1 3 -270.58540932?????? 1 1 4 -270.58749209????? ?1 1 5 -270.58517276?????? 1 1 6 -270.58547581?????? 1 1 7 -270.58556388?????? 1 1 8 -270.58553867?????? 1 1?9 -270.58554333?????? 1 1 10 Farzad Molani, Ph.D Student, Department of Theoretical Physical Chemistry, K. N. Toosi University of Technology, Tehran, Iran. Tel.: -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/19806f7f/attachment.htm From giannozz at democritos.it Sat Aug 14 16:59:05 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 14 Aug 2010 16:59:05 +0200 Subject: [Pw_forum] the best k-point In-Reply-To: <268532.81796.qm@web55704.mail.re3.yahoo.com> References: <268532.81796.qm@web55704.mail.re3.yahoo.com> Message-ID: <60B63217-58D9-4EF2-83B1-3BFE6DFBED7B@democritos.it> On Aug 14, 2010, at 16:07 , Farzad Molani wrote: > I'm going to achieve the best kpoint and cut-off for my system. > I got results but I don't know, What is the best choice for K-point > and cut -off? the answer depends upon the physical property you want to calculate, the accuracy you want to reach, the computer time you can afford. Based on a quick glance, 1 1 6 and 50-55 Ry seem to yield well-converged results P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From almartinotto at gmail.com Sat Aug 14 18:10:56 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Sat, 14 Aug 2010 13:10:56 -0300 Subject: [Pw_forum] NEB calculation - Problem In-Reply-To: References: <4C601A20.6050507@sissa.it> Message-ID: Dear Paolo, I'm trying to run on another machine but I have a problem in pwscf installation. *** glibc detected *** /opt/espresso-4.1/bin/pw.x: malloc(): memory corruption: 0x097ede78 *** When solving this problem will come in contact. Thank you for your attention. Best regards, Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil On Sat, Aug 14, 2010 at 6:22 AM, Paolo Giannozzi wrote: > > On Aug 9, 2010, at 18:50 , Andre Martinotto wrote: > > > But when I run with two images I got the following error: > > > > forrtl: severe (67): input statement requires too much data, unit > > 16, file /dados/almartin/neb/neb.igk6 [...] > > I did some searching the Web and found that this error occurs due > > to overwritten files. > > definitely so. However this should not happen, because the code > creates separate > subdirectories for each image and all I/O is performed there. Are > files outdir/prefix_N > created (N=1,..,nimage)? Have you tried with a different machine? > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/c7321b67/attachment.htm From bipulrr at gmail.com Sat Aug 14 20:44:58 2010 From: bipulrr at gmail.com (Bipul Rakshit) Date: Sun, 15 Aug 2010 00:14:58 +0530 Subject: [Pw_forum] Speeding up the calculations Message-ID: Hi PWSCF user, I am mainly doing Phonon calculation, which generally is time consuming ( even in parallel). I just want to know if there is any possible way to speed up the calculations. i.e. by installing certain libraries or so. Or using some appropirate methods The machine had many nodes, and each nodes have 8/16 processors. Some of the other details of the machines are as follows: Intel(R) Xeon(R) CPU E5345 @ 2.33GHz, 64 bit 4GB RAM compiler: mpif90 and icc Thanks -- Bipul Rakshit Research Fellow S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/4f47cba1/attachment.htm From vovi47 at yahoo.com Sun Aug 15 03:33:17 2010 From: vovi47 at yahoo.com (Vi Vo) Date: Sat, 14 Aug 2010 18:33:17 -0700 (PDT) Subject: [Pw_forum] Generating Pseudo potential In-Reply-To: References: <395056.21720.qm@web114514.mail.gq1.yahoo.com> Message-ID: <131728.60402.qm@web114511.mail.gq1.yahoo.com> Thanks a lot, Vi ________________________________ From: Paolo Giannozzi To: PWSCF Forum Sent: Sat, August 14, 2010 3:45:54 AM Subject: Re: [Pw_forum] Generating Pseudo potential On Aug 1, 2010, at 6:34 , Vi Vo wrote: > I am learning how to generate a pseudo potential (PP) from the > tutor notes. I don't know based on what criteria to chose the > "rlderiv" at which ""nld" logarithmic derivatives are calculated. I would choose something in the order of half a typical bond-bond distance P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100814/70226e18/attachment.htm From bipulrr at gmail.com Sun Aug 15 09:21:27 2010 From: bipulrr at gmail.com (Bipul Rakshit) Date: Sun, 15 Aug 2010 12:51:27 +0530 Subject: [Pw_forum] Single q-point calculation Message-ID: I am doing phonon calculation of graphene. on running ph.x, with 6x6x1 q-grid it gives me a set of points * Dynamical matrices for ( 6, 6, 1,) uniform grid of q-points ( 7q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.192450090 0.000000000 3 0.000000000 0.384900179 0.000000000 4 0.000000000 -0.577350269 0.000000000 5 0.166666667 0.288675135 0.000000000 6 0.166666667 0.481125224 0.000000000 7 0.333333333 0.577350269 0.000000000 * in my output file. I just want to ask, that is it wise to run the calculation using ldisp =true( graph.ph.in), which calculate the phonon frequencies one by one or Seven different calculations, using the above seven different q-points, using single q-point calculation (graph-singleq.ph.in) Is both the ways gives final result same? Because the latter method takes less time, than previous. thanks -- Bipul Rakshit Research Fellow, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/701fc623/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: graph.ph.in Type: application/octet-stream Size: 260 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100815/701fc623/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: graph-singleq.ph.in Type: application/octet-stream Size: 306 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100815/701fc623/attachment-0001.obj From metokal at gmail.com Sun Aug 15 09:52:13 2010 From: metokal at gmail.com (Mehmet Topsakal) Date: Sun, 15 Aug 2010 10:52:13 +0300 Subject: [Pw_forum] Speeding up the calculations In-Reply-To: References: Message-ID: Dear Bipul, You can try Small Displacement Method ( see http://www.homepages.ucl.ac.uk/~ucfbdxa/ ) which has different idea than DFPT. It requires you to make 2 displacement in a supercell and calculate the forces with single scf. You can run scf's at the same time. For example, you need to calculate the forces in 5x5x1 graphene supercell having 50 carbon atoms for 2 displacemet. BUT you cannot observe LO-TO splitting in polar materials (such as honeycomb monolayer ZnO) by using SDM. Regards. On Sat, Aug 14, 2010 at 9:44 PM, Bipul Rakshit wrote: > Hi PWSCF user, > I am mainly doing Phonon calculation, which generally is time consuming ( > even in parallel). I just want to know if there is any possible way to speed > up the calculations. i.e. by installing certain libraries or so. Or using > some appropirate methods > > The machine had many nodes, and each nodes have 8/16 processors. Some of > the other details of the machines are as follows: > > Intel(R) Xeon(R) CPU E5345 @ 2.33GHz, 64 bit > 4GB RAM > > compiler: mpif90 and icc > > Thanks > -- > Bipul Rakshit > Research Fellow > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/T?rkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/cef9ecf7/attachment.htm From giannozz at democritos.it Sun Aug 15 10:55:53 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sun, 15 Aug 2010 10:55:53 +0200 Subject: [Pw_forum] Fwd: problems with chromium modeling References: Message-ID: <3DDDA29D-DE8B-44CD-BA26-937ACED1934F@democritos.it> > From: Shlomi Pistinner > Date: June 30, 2010 9:51:18 GMT+02:00 > To: q-e-developers at qe-forge.org > Subject: [Q-e-developers] problems with chromium modeling > > I hope that I'm addressing the proper e-mail if not kindly refer to > the proper mailing list. > > I'm using version 4.1.1 for modeling alloys (invar Co3Fe) some > contain a substantial amount of chromium. > > In all the simulations that contain chromium I had problems that > the integral of the density of state does not yield the total > number of electrons that enter the computations (I should > note that I don't get the same problem with invar Fe3Ni; but get it > with Fe3cr on FCC > sights). > > As a check of consistency I've tried to model pure BCC chromium, > the same > problem emerges. I don't even get to the total number of electrons > at energies much > higher then the fermi energy. > > I suspect that this might result from the PP, can you give me some > clues on how to proceed. > > > Many Thanks Shlomi Pistinner > _______________________________________________ > Q-e-developers mailing list > Q-e-developers at qe-forge.org > http://qe-forge.org/mailman/listinfo/q-e-developers --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From eyvaz_isaev at yahoo.com Sun Aug 15 11:37:10 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Sun, 15 Aug 2010 02:37:10 -0700 (PDT) Subject: [Pw_forum] Single q-point calculation In-Reply-To: References: Message-ID: <385809.75962.qm@web65712.mail.ac4.yahoo.com> Hi, You can use options in ph.in file: start_q=5, last_q=5 to calculate phonons for particular q-point(s) from the mesh. The result should not depend on the way how you got these dyn-files (supposing all parameters are the same and correct). The way you used is more convenient for a general q-point not presented in q-mesh. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Bipul Rakshit Dynamical matrices for ( 6, 6, 1,) uniform grid of q-points ( 7q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.192450090 0.000000000 3 0.000000000 0.384900179 0.000000000 4 0.000000000 -0.577350269 0.000000000 5 0.166666667 0.288675135 0.000000000 6 0.166666667 0.481125224 0.000000000 7 0.333333333 0.577350269 0.000000000 in my output file. I just want to ask, that is it wise to run the calculation usingldisp =true (graph.ph.in), which calculate the phonon frequencies one by one or Seven different calculations, using the above seven different q-points, using single q-point calculation (graph-singleq.ph.in) Is both the ways gives final result same? Because the latter method takes less time, than previous. thanks -- Bipul Rakshit Research Fellow, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/1af77e68/attachment.htm From giannozz at democritos.it Sun Aug 15 12:33:59 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sun, 15 Aug 2010 12:33:59 +0200 Subject: [Pw_forum] question about cp.x In-Reply-To: <20100807141605.A01F661C44@mail2-217.sinamail.sina.com.cn> References: <20100807141605.A01F661C44@mail2-217.sinamail.sina.com.cn> Message-ID: On Aug 7, 2010, at 16:16 , jacer.student at sina.com wrote: > hello, could you tell me how to control the cooling rate in the > module of cp.x. currently, you can only use Nose' thermostat to control the temperature in CP P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From sclauzer at sissa.it Sun Aug 15 15:45:45 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Sun, 15 Aug 2010 15:45:45 +0200 Subject: [Pw_forum] the best k-point In-Reply-To: <833701.88065.qm@web55702.mail.re3.yahoo.com> References: <833701.88065.qm@web55702.mail.re3.yahoo.com> Message-ID: <43F19C5E-55E2-437E-9222-FF9618015DEB@sissa.it> Hi! Il giorno 14/ago/2010, alle ore 16.02, Farzad Molani ha scritto: > Hello, > > Farzad Molani, > Ph.D Student, > Department of Theoretical Physical Chemistry, > K. N. Toosi University of Technology, > Tehran, Iran. > Tel.: 009891 4442 3308 > Tel.: 009821 2306 4280 > Fax: 009821 2285 3650 > Web: http://www.chem.kntu.ac.ir/~sjalili:/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/e9376ca8/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100815/e9376ca8/attachment-0001.bin From sclauzer at sissa.it Sun Aug 15 15:48:40 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Sun, 15 Aug 2010 15:48:40 +0200 Subject: [Pw_forum] the best k-point In-Reply-To: <268532.81796.qm@web55704.mail.re3.yahoo.com> References: <268532.81796.qm@web55704.mail.re3.yahoo.com> Message-ID: Il giorno 14/ago/2010, alle ore 16.07, Farzad Molani ha scritto: > hello, > I'm going to achieve the best kpoint and cut-off for my system. I got results but I do'nt know, What is the best choice for K-point Baldareschi's point, of course! GS ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/7773afc3/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100815/7773afc3/attachment.bin From giannozz at democritos.it Sun Aug 15 16:29:56 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sun, 15 Aug 2010 16:29:56 +0200 Subject: [Pw_forum] Speeding up the calculations In-Reply-To: References: Message-ID: On Aug 15, 2010, at 9:52 , Mehmet Topsakal wrote: > You can try Small Displacement Method ( see http:// > www.homepages.ucl.ac.uk/~ucfbdxa/ ) which has different idea than > DFPT. not necessarily a better idea, though > I am mainly doing Phonon calculation, which generally is time > consuming ( even in parallel). I just want to know if there is any > possible way to speed up the calculations use a good compiler and machine-optimized mathematical libraries; use a parallel computer with fast interconnects; read the user guide about parallelization; see also in examples/GRID_example how to split phonon calculations Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From padmaja_patnaik at yahoo.co.uk Sun Aug 15 20:35:27 2010 From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik) Date: Sun, 15 Aug 2010 18:35:27 +0000 (GMT) Subject: [Pw_forum] FM and AFM calculations In-Reply-To: Message-ID: <604893.38226.qm@web26108.mail.ukl.yahoo.com> Thank you for your explanation. Now if I want to do for FM calculations then i have to give some positive value of starting magnetization for all the elements even if they are not magnetic? For FM calculations can i give zero magnetization to few elements and positive value to other elements in the same compound? Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India --- On Sun, 15/8/10, pw_forum-request at pwscf.org wrote: ---------------------------------------------------------------------- Message: 1 Date: Sat, 14 Aug 2010 16:39:26 +0200 From: Matteo Cococcioni Subject: Re: [Pw_forum] FM and AFM calculations To: PWSCF Forum Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" Dear Padmaja, if you give zero starting_magnetization to all the atoms in your system you will obtain a non magnetic solution. The code won't be able to evolve any finite magnetization on any atom. what you should do is to give finite magnetization to atoms, some positive some negative, so that an antiferromagnetic solution can in principle appear. The AFM solution could be not unique, however, so different initial configurations could correspond to different final results. hope this helps, Matteo On Sat, Aug 14, 2010 at 4:02 PM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Dear All > > I have a doubt in the input for FM and AFM calculations. I am calculating > for a compound semiconductor. If i have three different elements in the > sample. I want to proceed with FM calculations then in the input I give > nspin =2 and some positive value for starting magnetization for each element > in the sample. Again for AFM calculations I give the input as nspin =2 and > zero starting magnetization for all the three elements. Is this correct? > > Thanking in advance > regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/6df89c2e/attachment.htm From matteo at umn.edu Sun Aug 15 22:41:24 2010 From: matteo at umn.edu (Matteo Cococcioni) Date: Sun, 15 Aug 2010 22:41:24 +0200 Subject: [Pw_forum] FM and AFM calculations In-Reply-To: <604893.38226.qm@web26108.mail.ukl.yahoo.com> References: <604893.38226.qm@web26108.mail.ukl.yahoo.com> Message-ID: Dear Padmaja, starting_magnetization =/= 0 is used by th code to break the symmetry between spin up and spin down and to "realize" there is a magnetic solution of some kind. Of course, if you treat as magnetiic a system that is not and you also provide a non zero starting_magnetization, the code should still converge to a ground state with zero magnetization (both total and absolute) i.e. with an equal number of up and don electrons. Try with bulk Si. In principle, once you give a finite, non zero magnetization on some atoms, if the system has a magnetic ground state (either FM or AFM or any other kind) the code should be able to find it. Some systems, however, have FM, and various AFM local minima of the energy (metastable states) in which it gets trapped depending on the magnetization pattern suggested in the input through starting_magnetization. That's why it is sometimes important that you try few different solutions. the sign of magnetization doesn't matter. please keep in mind that in the simplest LSDA or s-GGA functionals the spin of electrons is a scalar with two possible values and no relationship with the lattice. if you want to study more complex magnetization states you have to use non-collinear functionals (where spin is a vector and electronic wavefunction are spinors) and possibly spin-orbit interactions. Regards, Matteo On Sun, Aug 15, 2010 at 8:35 PM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Thank you for your explanation. > Now if I want to do for FM calculations then i have to give some positive > value of starting magnetization for all the elements even if they are not > magnetic? For FM calculations can i give zero magnetization to few elements > and positive value to other elements in the same compound? > > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > --- On *Sun, 15/8/10, pw_forum-request at pwscf.org < > pw_forum-request at pwscf.org>* wrote: > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 14 Aug 2010 16:39:26 +0200 > From: Matteo Cococcioni > > > Subject: Re: [Pw_forum] FM and AFM calculations > To: PWSCF Forum > > > Message-ID: > > > > Content-Type: text/plain; charset="iso-8859-1" > > > Dear Padmaja, > > if you give zero starting_magnetization to all the atoms in your system you > will obtain a non magnetic solution. > The code won't be able to evolve any finite magnetization on any atom. > what you should do is to give finite magnetization to atoms, some positive > some negative, so that an antiferromagnetic > solution can in principle appear. The AFM solution could be not unique, > however, so different initial configurations > could correspond to different final results. > > hope this helps, > > Matteo > > > > On Sat, Aug 14, 2010 at 4:02 PM, Padmaja Patnaik < > padmaja_patnaik at yahoo.co.uk> > wrote: > > > Dear All > > > > I have a doubt in the input for FM and AFM calculations. I am calculating > > for a compound semiconductor. If i have three different elements in the > > sample. I want to proceed with FM calculations then in the input I give > > nspin =2 and some positive value for starting magnetization for each > element > > in the sample. Again for AFM calculations I give the input as nspin =2 > and > > zero starting magnetization for all the three elements. Is this correct? > > > > Thanking in advance > > regards > > Padmaja Patnaik > > Research Scholar > > Dept of Physics > > IIT Bombay > > Mumbai, India > > > > _______________________________________________ > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/62cdeb4b/attachment.htm From vovi47 at yahoo.com Mon Aug 16 00:25:28 2010 From: vovi47 at yahoo.com (Vi Vo) Date: Sun, 15 Aug 2010 15:25:28 -0700 (PDT) Subject: [Pw_forum] electron-phonon interation: matrix element Message-ID: <736020.20504.qm@web114510.mail.gq1.yahoo.com> Dear All, I had question before, but my question is probably is not clear enough, so I rephrase it here. I would like to use phonon-electron code in QE to calculate the matrix element only, not the el-phonon coupling constant. From example07, first a scf at very dense grid is calculated and followed by a scf at coarser k-grid (suitable for phonon calculation). Since in the example, k-grids have to be provided in the input for all scf calculations and phonon, and the kpt is sampled by Monkhorst-Pack (MP), I guess the matrix elements involve only the states at the special k-points and q-points specified by MP. Now if I want to calculate the matrix elements involving those states at other k-point, such as the one corresponding to minimum of conduction band, is there a fast way for me to do to obtain this? I have run few tests on example07, but I failed (I just wanted to see how the code run). In the 2nd scf, instead of entering a grid of kpt 8x8x8, I enter directly the kpt-grid that I obtained from running kpoints.x for 8x8x8, the run crashed and stop at the 1st eletron-phonon calculation. Clearly, I input the same kpt-grid, but the code is unable to run. The reason why I did this is that I like to see whether I provide a kpt list for the scf run the code can run. Could you explain to me why this doing this way, it does not work. Vi Vo Department of Chemical Engineering, University of Houston -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/c9c84a6e/attachment-0001.htm From lcqsigi at gmail.com Mon Aug 16 04:36:34 2010 From: lcqsigi at gmail.com (S. Sanchez) Date: Sun, 15 Aug 2010 22:36:34 -0400 Subject: [Pw_forum] resulting atomic forces when using the "lefield" tag Message-ID: Dear all, I have a question regarding the ?lefield? keyword in PW.x code. I want to understand why if apply a positive electric field along the x-direction (0.01 a. u.) of a monoclinic crystal, and then, subsequently a negative electric field (-0.01 a. u.) along the same x-direction, the atomic forces (in Ry/a.u.) change not only their sign but as well their magnitude (see below, specially atoms 7 to 12 along the x-coordinate). In previous instances, I have applied positive and negative electric fields along the x-direction of cubic crystalline systems, and basically, I have obtained the same atomic forces but with different signs. In my understanding, even, if I have a monoclinic crystal, changing the sign of an electric field should only change the sign of the atomic forces, but not their magnitude; is this correct? Or what could be the reason for a change in both sign and magnitude of the atomic forces, when one only changes the sign of the applied electric field in monoclinic unit cells? Thanks for your help, S. Sanchez Positive Electric Field Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.01368508 -0.00000463 -0.01954027 atom 2 type 2 force = 0.01368346 -0.00000528 0.01953860 atom 3 type 2 force = 0.01377590 -0.00017516 -0.04026512 atom 4 type 2 force = 0.01377535 -0.00017479 0.04026785 atom 5 type 2 force = 0.01376076 0.00016477 0.04122506 atom 6 type 2 force = 0.01376443 0.00016449 -0.04122388 atom 7 type 1 force = -0.05248836 0.00005249 0.00000005 atom 8 type 1 force = 0.00550320 -0.03398525 0.00000010 atom 9 type 1 force = 0.00562059 0.03391232 0.00000004 atom 10 type 1 force = 0.01308273 0.00010950 -0.00000080 atom 11 type 1 force = -0.02716328 0.02288385 -0.00000081 atom 12 type 1 force = -0.02699986 -0.02294231 -0.00000081 Negative Electric Field Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.01378038 -0.00000119 -0.01953455 atom 2 type 2 force = -0.01378055 -0.00000160 0.01953552 atom 3 type 2 force = -0.01374417 0.00011193 -0.04120520 atom 4 type 2 force = -0.01374465 0.00011173 0.04120524 atom 5 type 2 force = -0.01375505 -0.00012449 0.04022320 atom 6 type 2 force = -0.01375511 -0.00012497 -0.04022321 atom 7 type 1 force = -0.02545779 -0.00007625 -0.00000018 atom 8 type 1 force = 0.03331831 -0.03352278 -0.00000019 atom 9 type 1 force = 0.03321440 0.03357830 -0.00000017 atom 10 type 1 force = 0.04024209 -0.00008227 -0.00000015 atom 11 type 1 force = 0.00070042 0.02328288 -0.00000014 atom 12 type 1 force = 0.00054247 -0.02315129 -0.00000018 Here is the related Quantum Espresso input file: &CONTROL calculation='scf' restart_mode='from_scratch', prefix='na2o2', lelfield=.true., nberrycyc=1 pseudo_dir='$PSEUDO_DIR/', wf_collect=.true., verbosity='high', tprnfor=.true., outdir='./' / &SYSTEM ibrav = 0, a=1, nat =12, ntyp =2, ecutwfc = 80, ecutrho = 320, / &ELECTRONS diagonalization='david', conv_thr = 1.0d-8, mixing_beta = 0.5, startingwfc='random', efield_cart(3)=0.0 efield_cart(2)=0.0 efield_cart(1)=0.01 -? Change sign accordingly between 0.01 or -0.01 / CELL_PARAMETERS (alat) 6.2199997902 0.0000000000 0.0000000000 -3.1099998951 5.3866778298 0.0000000000 0.0000000000 0.0000000000 4.4699997902 ATOMIC_SPECIES Na 23 Na.pz-n-vbc.UPF O 16.0 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) O 0.000000000 0.000000000 0.166999996 O 0.000000000 0.000000000 0.833000004 O 0.333333343 0.666666687 0.333000004 O 0.333333343 0.666666687 0.666999996 O 0.666666687 0.333333343 0.666999996 O 0.666666687 0.333333343 0.333000004 Na 0.723999977 0.000000000 0.500000000 Na 0.000000000 0.723999977 0.500000000 Na 0.276000023 0.276000023 0.500000000 Na 0.365999997 0.000000000 0.000000000 Na 0.000000000 0.365999997 0.000000000 Na 0.634000003 0.634000003 0.000000000 K_POINTS {automatic} 2 2 2 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100815/75260672/attachment.htm From hqzhou at nju.edu.cn Mon Aug 16 10:45:57 2010 From: hqzhou at nju.edu.cn (Huiqun Zhou) Date: Mon, 16 Aug 2010 16:45:57 +0800 Subject: [Pw_forum] Speeding up the calculations References: Message-ID: <4F48756B6EC24F0DADF490443BEC3FD2@solarflare> Mehmet, Hope you are the same person who posted a very good tutorial on phonon calculation via small displacement method (SDM) and DFPT at Siesta forum. Interestingly, I noticed that in your tutorial DFPT (PW+PH: 328 sec at 8CPU) was much faster than SDM (Siesta+PHON: 520 sec at 8CPU, VASP+PHON: 1674 sec at 16CPU) for the case of graphene, at least by the criteria of getting identical phonon dispersion relation. So, your current recommendation means that was just a individual case for you, right? My feel (no concret numbers) with qe shows that for the previous version of qe (before 4.0 or earllier?) PW+PH was somewhat slower than PW+PHON, but the situation is reversed with recent versions of qe. If you have further examples, please share with us. Thank you in advance! huiqun zhou @earth sciences, nanjing university, china ----- Original Message ----- From: Mehmet Topsakal To: PWSCF Forum Sent: Sunday, August 15, 2010 3:52 PM Subject: Re: [Pw_forum] Speeding up the calculations Dear Bipul, You can try Small Displacement Method ( see http://www.homepages.ucl.ac.uk/~ucfbdxa/ ) which has different idea than DFPT. It requires you to make 2 displacement in a supercell and calculate the forces with single scf. You can run scf's at the same time. For example, you need to calculate the forces in 5x5x1 graphene supercell having 50 carbon atoms for 2 displacemet. BUT you cannot observe LO-TO splitting in polar materials (such as honeycomb monolayer ZnO) by using SDM. Regards. On Sat, Aug 14, 2010 at 9:44 PM, Bipul Rakshit wrote: Hi PWSCF user, I am mainly doing Phonon calculation, which generally is time consuming ( even in parallel). I just want to know if there is any possible way to speed up the calculations. i.e. by installing certain libraries or so. Or using some appropirate methods The machine had many nodes, and each nodes have 8/16 processors. Some of the other details of the machines are as follows: Intel(R) Xeon(R) CPU E5345 @ 2.33GHz, 64 bit 4GB RAM compiler: mpif90 and icc Thanks -- Bipul Rakshit Research Fellow S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/T?rkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr ------------------------------------------------------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/189d588a/attachment.htm From bipulrr at gmail.com Mon Aug 16 12:12:37 2010 From: bipulrr at gmail.com (Bipul Rakshit) Date: Mon, 16 Aug 2010 15:42:37 +0530 Subject: [Pw_forum] Speeding up the calculations In-Reply-To: References: Message-ID: Dear Paolo, Thanks for your suggestion. Just few more things. 1. in GRID_examples, its in 4.2 version examples only. But I think its just a script, and it will work with older versions of espresso's also. Is it so or it will working with espresso 4.2.1 only? 2. With your personal experience, is libraries like scalapack, FFTW increase the calculation speed (the phonon calculation especially) Thanks O > > > > > You can try Small Displacement Method ( see http:// > > www.homepages.ucl.ac.uk/~ucfbdxa/) which has different idea than > > DFPT. > > not necessarily a better idea, though > > > I am mainly doing Phonon calculation, which generally is time > > consuming ( even in parallel). I just want to know if there is any > > possible way to speed up the calculations > > use a good compiler and machine-optimized mathematical libraries; use > a parallel > computer with fast interconnects; read the user guide about > parallelization; see > also in examples/GRID_example how to split phonon calculations > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/11dc6876/attachment.htm From metokal at gmail.com Mon Aug 16 12:33:09 2010 From: metokal at gmail.com (Mehmet Topsakal) Date: Mon, 16 Aug 2010 13:33:09 +0300 Subject: [Pw_forum] Speeding up the calculations In-Reply-To: <4F48756B6EC24F0DADF490443BEC3FD2@solarflare> References: <4F48756B6EC24F0DADF490443BEC3FD2@solarflare> Message-ID: I need to clarify this situation after Huiqun's response: "Siesta+PHON: 520 sec at 8CPU" was for two displacement calculations in total. If you have 16 cpu, you can run 2 displacement calculation at the same time. This reduces 520 to 260. After this post, you and me learned that it is also possible to reduce 328 with q_point splitting..... You can examine my files at http://unam.bilkent.edu.tr/mt2/random/pw_forum/ On Mon, Aug 16, 2010 at 11:45 AM, Huiqun Zhou wrote: > Mehmet, > > Hope you are the same person who posted a very good tutorial on phonon > calculation via > small displacement method (SDM) and DFPT at Siesta forum. > > Interestingly, I noticed that in your tutorial DFPT (PW+PH: 328 sec at 8CPU) > was much faster > than SDM (Siesta+PHON: 520 sec at 8CPU, VASP+PHON: 1674 sec at 16CPU) for the > case > of graphene, at least by the criteria of getting identical phonon > dispersion relation. So, your > current recommendation means that was just a individual case for you, > right? > > My feel (no concret numbers) with qe shows that for the previous version > of qe (before 4.0 > or earllier?) PW+PH was somewhat slower than PW+PHON, but the situation is > reversed > with recent versions of qe. > > If you have further examples, please share with us. > > Thank you in advance! > > huiqun zhou > @earth sciences, nanjing university, china > > > ----- Original Message ----- > *From:* Mehmet Topsakal > *To:* PWSCF Forum > *Sent:* Sunday, August 15, 2010 3:52 PM > *Subject:* Re: [Pw_forum] Speeding up the calculations > > Dear Bipul, > > You can try Small Displacement Method ( see > http://www.homepages.ucl.ac.uk/~ucfbdxa/ ) which has different idea than > DFPT. > It requires you to make 2 displacement in a supercell and calculate the > forces with single scf. You can run scf's at the same time. > For example, you need to calculate the forces in 5x5x1 graphene supercell > having 50 carbon atoms for 2 displacemet. > > BUT you cannot observe LO-TO splitting in polar materials (such as > honeycomb monolayer ZnO) by using SDM. > > Regards. > > On Sat, Aug 14, 2010 at 9:44 PM, Bipul Rakshit wrote: > >> Hi PWSCF user, >> I am mainly doing Phonon calculation, which generally is time consuming ( >> even in parallel). I just want to know if there is any possible way to speed >> up the calculations. i.e. by installing certain libraries or so. Or using >> some appropirate methods >> >> The machine had many nodes, and each nodes have 8/16 processors. Some of >> the other details of the machines are as follows: >> >> Intel(R) Xeon(R) CPU E5345 @ 2.33GHz, 64 bit >> 4GB RAM >> >> compiler: mpif90 and icc >> >> Thanks >> -- >> Bipul Rakshit >> Research Fellow >> S N Bose Centre for Basic Sciences, >> Salt Lake, >> Kolkata 700 098 >> India >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > > Mehmet Topsakal (Ph.D. Student) > UNAM-Institute of Materials Science and Nanotechnology. > Bilkent University. 06800 Bilkent, Ankara/T?rkiye > Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 > UNAM-web : www.nano.org.tr > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/T?rkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/50189984/attachment-0001.htm From degironc at sissa.it Mon Aug 16 12:35:59 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Mon, 16 Aug 2010 12:35:59 +0200 Subject: [Pw_forum] resulting atomic forces when using the "lefield" tag In-Reply-To: References: Message-ID: <4C69148F.8050701@sissa.it> what are the forces when you DO NOT apply any electric field ? stefano S. Sanchez wrote: > Dear all, > > > > I have a question regarding the ?lefield? keyword in PW.x code. I want to > understand why if apply a positive electric field along the x-direction > (0.01 a. u.) of a monoclinic crystal, and then, subsequently a negative > electric field (-0.01 a. u.) along the same x-direction, the atomic forces > (in Ry/a.u.) change not only their sign but as well their magnitude (see > below, specially atoms 7 to 12 along the x-coordinate). In previous > instances, I have applied positive and negative electric fields along the > x-direction of cubic crystalline systems, and basically, I have obtained the > same atomic forces but with different signs. In my understanding, even, if I > have a monoclinic crystal, changing the sign of an electric field should > only change the sign of the atomic forces, but not their magnitude; is this > correct? > > > > Or what could be the reason for a change in both sign and magnitude of the > atomic forces, when one only changes the sign of the applied electric field > in monoclinic unit cells? > > > > Thanks for your help, > > S. Sanchez > > > > > > Positive Electric Field Forces acting on atoms (Ry/au): > > > > atom 1 type 2 force = 0.01368508 -0.00000463 -0.01954027 > > atom 2 type 2 force = 0.01368346 -0.00000528 0.01953860 > > atom 3 type 2 force = 0.01377590 -0.00017516 -0.04026512 > > atom 4 type 2 force = 0.01377535 -0.00017479 0.04026785 > > atom 5 type 2 force = 0.01376076 0.00016477 0.04122506 > > atom 6 type 2 force = 0.01376443 0.00016449 -0.04122388 > > atom 7 type 1 force = -0.05248836 0.00005249 0.00000005 > > atom 8 type 1 force = 0.00550320 -0.03398525 0.00000010 > > atom 9 type 1 force = 0.00562059 0.03391232 0.00000004 > > atom 10 type 1 force = 0.01308273 0.00010950 -0.00000080 > > atom 11 type 1 force = -0.02716328 0.02288385 -0.00000081 > > atom 12 type 1 force = -0.02699986 -0.02294231 -0.00000081 > > > > > > Negative Electric Field Forces acting on atoms (Ry/au): > > > > atom 1 type 2 force = -0.01378038 -0.00000119 -0.01953455 > > atom 2 type 2 force = -0.01378055 -0.00000160 0.01953552 > > atom 3 type 2 force = -0.01374417 0.00011193 -0.04120520 > > atom 4 type 2 force = -0.01374465 0.00011173 0.04120524 > > atom 5 type 2 force = -0.01375505 -0.00012449 0.04022320 > > atom 6 type 2 force = -0.01375511 -0.00012497 -0.04022321 > > atom 7 type 1 force = -0.02545779 -0.00007625 -0.00000018 > > atom 8 type 1 force = 0.03331831 -0.03352278 -0.00000019 > > atom 9 type 1 force = 0.03321440 0.03357830 -0.00000017 > > atom 10 type 1 force = 0.04024209 -0.00008227 -0.00000015 > > atom 11 type 1 force = 0.00070042 0.02328288 -0.00000014 > > atom 12 type 1 force = 0.00054247 -0.02315129 -0.00000018 > > > > Here is the related Quantum Espresso input file: > > > > &CONTROL > > calculation='scf' > > restart_mode='from_scratch', > > prefix='na2o2', > > lelfield=.true., > > nberrycyc=1 > > pseudo_dir='$PSEUDO_DIR/', > > wf_collect=.true., > > verbosity='high', > > tprnfor=.true., > > outdir='./' > > / > > > > &SYSTEM > > ibrav = 0, > > a=1, > > nat =12, > > ntyp =2, > > ecutwfc = 80, > > ecutrho = 320, > > / > > > > &ELECTRONS > > diagonalization='david', > > conv_thr = 1.0d-8, > > mixing_beta = 0.5, > > startingwfc='random', > > efield_cart(3)=0.0 > > efield_cart(2)=0.0 > > efield_cart(1)=0.01 -? Change sign accordingly between 0.01 or -0.01 > > / > > > > CELL_PARAMETERS (alat) > > 6.2199997902 0.0000000000 0.0000000000 > > -3.1099998951 5.3866778298 0.0000000000 > > 0.0000000000 0.0000000000 4.4699997902 > > > > ATOMIC_SPECIES > > Na 23 Na.pz-n-vbc.UPF > > O 16.0 O.pz-mt.UPF > > > > ATOMIC_POSITIONS (crystal) > > O 0.000000000 0.000000000 0.166999996 > > O 0.000000000 0.000000000 0.833000004 > > O 0.333333343 0.666666687 0.333000004 > > O 0.333333343 0.666666687 0.666999996 > > O 0.666666687 0.333333343 0.666999996 > > O 0.666666687 0.333333343 0.333000004 > > Na 0.723999977 0.000000000 0.500000000 > > Na 0.000000000 0.723999977 0.500000000 > > Na 0.276000023 0.276000023 0.500000000 > > Na 0.365999997 0.000000000 0.000000000 > > Na 0.000000000 0.365999997 0.000000000 > > Na 0.634000003 0.634000003 0.000000000 > > > > K_POINTS {automatic} > > 2 2 2 0 0 0 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From elahe_afrodit at yahoo.com Mon Aug 16 13:41:24 2010 From: elahe_afrodit at yahoo.com (eli) Date: Mon, 16 Aug 2010 04:41:24 -0700 (PDT) Subject: [Pw_forum] Gruneisen parameter in nanowires Message-ID: <268510.85692.qm@web32502.mail.mud.yahoo.com> Dear all In phonon calculation for nanowires how do we calculate Gruneisen parameter? I mean? what is volume in gruneisen formula for nanowires? Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/1833e983/attachment.htm From lcqsigi at gmail.com Mon Aug 16 18:26:34 2010 From: lcqsigi at gmail.com (S. Sanchez) Date: Mon, 16 Aug 2010 12:26:34 -0400 Subject: [Pw_forum] resulting atomic forces when using the "lefield" tag In-Reply-To: <4C69148F.8050701@sissa.it> References: <4C69148F.8050701@sissa.it> Message-ID: Dear Stefano, I understand your point regarding the optimization of the unit cell and atomic positions before utilizing the "lefield" tag. Indeed, by optimizing my system, I was able to obtain the same magnitude of the atomic forces along the x-coordinate, but with different sings upon changing the sign of the electric field. Now, if you were to apply an electric along a diagonal direction in a monoclinic crystal (where beta = 120 degrees), can one decompose this diagonal electric field (in the XY quadrant) into its respective X and Y components? In other words, will it be possible to apply two electric fields using the PW.x code in monoclinic unit cells? &ELECTRONS diagonalization='david', conv_thr = 1.0d-8, mixing_beta = 0.5, startingwfc='random', efield_cart(1)=0.01 efield_cart(2)=0.01 efield_cart(3)=0.0 / Also, given the fact that the monoclinic unit cell under study has an angle beta = 120 degrees, it will make sense to rotate the unit-cell parameters (i.e., a, b, c, alpha, beta, gamma) and the atomic positions by 60 degrees (along the z-axis) to align a diagonal electric field (in the XY quadrant) along the x-direction of the rotated system; will a rotation like this be enough to capture the response of a diagonal electric field in a monoclinic unit cell? Or should I be aware of other details regarding the implementation of electric fields in non-cubic unit cells? Thanks, S. Sanchez On Mon, Aug 16, 2010 at 6:35 AM, Stefano de Gironcoli wrote: > what are the forces when you DO NOT apply any electric field ? > stefano > > S. Sanchez wrote: > > Dear all, > > > > > > > > I have a question regarding the ?lefield? keyword in PW.x code. I want to > > understand why if apply a positive electric field along the x-direction > > (0.01 a. u.) of a monoclinic crystal, and then, subsequently a negative > > electric field (-0.01 a. u.) along the same x-direction, the atomic > forces > > (in Ry/a.u.) change not only their sign but as well their magnitude (see > > below, specially atoms 7 to 12 along the x-coordinate). In previous > > instances, I have applied positive and negative electric fields along the > > x-direction of cubic crystalline systems, and basically, I have obtained > the > > same atomic forces but with different signs. In my understanding, even, > if I > > have a monoclinic crystal, changing the sign of an electric field should > > only change the sign of the atomic forces, but not their magnitude; is > this > > correct? > > > > > > > > Or what could be the reason for a change in both sign and magnitude of > the > > atomic forces, when one only changes the sign of the applied electric > field > > in monoclinic unit cells? > > > > > > > > Thanks for your help, > > > > S. Sanchez > > > > > > > > > > > > Positive Electric Field Forces acting on atoms (Ry/au): > > > > > > > > atom 1 type 2 force = 0.01368508 -0.00000463 > -0.01954027 > > > > atom 2 type 2 force = 0.01368346 -0.00000528 > 0.01953860 > > > > atom 3 type 2 force = 0.01377590 -0.00017516 > -0.04026512 > > > > atom 4 type 2 force = 0.01377535 -0.00017479 > 0.04026785 > > > > atom 5 type 2 force = 0.01376076 0.00016477 > 0.04122506 > > > > atom 6 type 2 force = 0.01376443 0.00016449 > -0.04122388 > > > > atom 7 type 1 force = -0.05248836 0.00005249 > 0.00000005 > > > > atom 8 type 1 force = 0.00550320 -0.03398525 > 0.00000010 > > > > atom 9 type 1 force = 0.00562059 0.03391232 > 0.00000004 > > > > atom 10 type 1 force = 0.01308273 0.00010950 > -0.00000080 > > > > atom 11 type 1 force = -0.02716328 0.02288385 > -0.00000081 > > > > atom 12 type 1 force = -0.02699986 -0.02294231 > -0.00000081 > > > > > > > > > > > > Negative Electric Field Forces acting on atoms (Ry/au): > > > > > > > > atom 1 type 2 force = -0.01378038 -0.00000119 > -0.01953455 > > > > atom 2 type 2 force = -0.01378055 -0.00000160 > 0.01953552 > > > > atom 3 type 2 force = -0.01374417 0.00011193 > -0.04120520 > > > > atom 4 type 2 force = -0.01374465 0.00011173 > 0.04120524 > > > > atom 5 type 2 force = -0.01375505 -0.00012449 > 0.04022320 > > > > atom 6 type 2 force = -0.01375511 -0.00012497 > -0.04022321 > > > > atom 7 type 1 force = -0.02545779 -0.00007625 > -0.00000018 > > > > atom 8 type 1 force = 0.03331831 -0.03352278 > -0.00000019 > > > > atom 9 type 1 force = 0.03321440 0.03357830 > -0.00000017 > > > > atom 10 type 1 force = 0.04024209 -0.00008227 > -0.00000015 > > > > atom 11 type 1 force = 0.00070042 0.02328288 > -0.00000014 > > > > atom 12 type 1 force = 0.00054247 -0.02315129 > -0.00000018 > > > > > > > > Here is the related Quantum Espresso input file: > > > > > > > > &CONTROL > > > > calculation='scf' > > > > restart_mode='from_scratch', > > > > prefix='na2o2', > > > > lelfield=.true., > > > > nberrycyc=1 > > > > pseudo_dir='$PSEUDO_DIR/', > > > > wf_collect=.true., > > > > verbosity='high', > > > > tprnfor=.true., > > > > outdir='./' > > > > / > > > > > > > > &SYSTEM > > > > ibrav = 0, > > > > a=1, > > > > nat =12, > > > > ntyp =2, > > > > ecutwfc = 80, > > > > ecutrho = 320, > > > > / > > > > > > > > &ELECTRONS > > > > diagonalization='david', > > > > conv_thr = 1.0d-8, > > > > mixing_beta = 0.5, > > > > startingwfc='random', > > > > efield_cart(3)=0.0 > > > > efield_cart(2)=0.0 > > > > efield_cart(1)=0.01 -? Change sign accordingly between 0.01 or -0.01 > > > > / > > > > > > > > CELL_PARAMETERS (alat) > > > > 6.2199997902 0.0000000000 0.0000000000 > > > > -3.1099998951 5.3866778298 0.0000000000 > > > > 0.0000000000 0.0000000000 4.4699997902 > > > > > > > > ATOMIC_SPECIES > > > > Na 23 Na.pz-n-vbc.UPF > > > > O 16.0 O.pz-mt.UPF > > > > > > > > ATOMIC_POSITIONS (crystal) > > > > O 0.000000000 0.000000000 0.166999996 > > > > O 0.000000000 0.000000000 0.833000004 > > > > O 0.333333343 0.666666687 0.333000004 > > > > O 0.333333343 0.666666687 0.666999996 > > > > O 0.666666687 0.333333343 0.666999996 > > > > O 0.666666687 0.333333343 0.333000004 > > > > Na 0.723999977 0.000000000 0.500000000 > > > > Na 0.000000000 0.723999977 0.500000000 > > > > Na 0.276000023 0.276000023 0.500000000 > > > > Na 0.365999997 0.000000000 0.000000000 > > > > Na 0.000000000 0.365999997 0.000000000 > > > > Na 0.634000003 0.634000003 0.000000000 > > > > > > > > K_POINTS {automatic} > > > > 2 2 2 0 0 0 > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/005a1c86/attachment.htm From karthik.guda at gmail.com Mon Aug 16 21:42:45 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Mon, 16 Aug 2010 15:42:45 -0400 Subject: [Pw_forum] ambiguous results with vc-relax In-Reply-To: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> References: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> Message-ID: Hi, Here are the input and output files. b19_Acklatpos_new.* - original structure b19_pwscf.* - scf calculation with a structure obtained after vc-relax Please have a look if they are of help. regards, Karthik On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi wrote: > > On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > > > I am trying to relax an orthorhombic structure using vc-relax > > (celldofree - xyz). I start with a structure which is at a Pressure > > of -20.5 Kbar and at the end of the vc-relax I get a structure > > which is at a pressure of -0.21 Kbar. Surprisingly, the structure > > at pressure closer to zero is higher in energy than the original > > structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > > have been conserved during relaxation and the initial and final > > structures are the same. I am not able to make sense of this > > result. I observe this inconsistency in my B2 structure as well. > > Please help regarding this. > > hard to help without input and output > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/5c98314d/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: b19_Acklatpos_new.in Type: application/octet-stream Size: 1145 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100816/5c98314d/attachment-0004.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: b19_Acklatpos_new.out Type: application/octet-stream Size: 547033 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100816/5c98314d/attachment-0005.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: b19_pwscf.in Type: application/octet-stream Size: 1078 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100816/5c98314d/attachment-0006.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: b19_pwscf.out Type: application/octet-stream Size: 119850 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100816/5c98314d/attachment-0007.obj From lcqsigi at gmail.com Tue Aug 17 05:15:10 2010 From: lcqsigi at gmail.com (S. Sanchez) Date: Mon, 16 Aug 2010 23:15:10 -0400 Subject: [Pw_forum] resulting atomic forces when using the "lefield" tag In-Reply-To: References: <4C69148F.8050701@sissa.it> Message-ID: Dear Stefano, One more question related to issue of applying an electric field in a monoclinic unit cells using the PW.x code. After, I apply a positive electric field (0.01 a.u.) to my monoclinic system along the x-coordinate (which is parallel to a-vector); I get the following atomic forces (Ry/a.u.): atom 1 type 1 force = 0.014650 0.000007 -0.000001 atom 2 type 1 force = 0.014673 -0.000005 -0.000001 atom 3 type 1 force = 0.015014 -0.000001 -0.000192 atom 4 type 1 force = 0.015014 -0.000001 0.000192 atom 5 type 2 force = -0.014850 -0.000120 -0.001158 atom 6 type 2 force = -0.014826 0.000120 0.000167 atom 7 type 2 force = -0.014826 0.000120 -0.000163 atom 8 type 2 force = -0.014849 -0.000120 0.001156 However, when I apply a negative electric field (-0.01 a.u.), along the same crystallographic direction, I get the following atomic forces (Ry/a.u.): atom 1 type 1 force = -0.014673 0.000005 0.000002 atom 2 type 1 force = -0.014651 -0.000007 -0.000003 atom 3 type 1 force = -0.015014 0.000001 0.000187 atom 4 type 1 force = -0.015014 0.000001 -0.000191 atom 5 type 2 force = 0.014824 -0.000119 -0.000169 atom 6 type 2 force = 0.014852 0.000119 0.001145 atom 7 type 2 force = 0.014852 0.000119 -0.001149 atom 8 type 2 force = 0.014824 -0.000120 0.000178 The output of the atomic forces for these two different situations (i.e., situation 1 = positive electric field and situation 2 = negative electric field) is a bit confusing for me, because it seems that the opposite-sign-atomic-forces-counterparts of atoms 5 and 8 in the positive electric field situation, are atoms 6 and 7 in the negative electric field situation. To better understand this, pay close attention to the atomic forces of atoms 5 and 8 (positive electric field situation) along the z-direction and compare them with the atomic forces of atoms 6 and 7 (negative electric field situation) along the z-direction. I want to understand why the components of the atomic forces are swapped if the only difference in their corresponding input files is the sign of the electric field. Could please comment on this? Thanks a lot for your help, S. Sanchez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100816/07af5e08/attachment.htm From mayankaditya at gmail.com Tue Aug 17 07:27:45 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Tue, 17 Aug 2010 10:57:45 +0530 Subject: [Pw_forum] Partial Phonon density of state Message-ID: Hi can any one give me information regarding partial phonon density of state calculation using QE. I didn't get in the example file. thanks -- Mayank kumar gupta Contact No- 9869834437 ? ? ? ? ? ? ? ? ? 8097400037 ? ? ? ? ? ? ? ? ?8080458227 From eyvaz_isaev at yahoo.com Tue Aug 17 11:06:37 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 17 Aug 2010 02:06:37 -0700 (PDT) Subject: [Pw_forum] Gruneisen parameter in nanowires In-Reply-To: <268510.85692.qm@web32502.mail.mud.yahoo.com> References: <268510.85692.qm@web32502.mail.mud.yahoo.com> Message-ID: <862090.33309.qm@web65702.mail.ac4.yahoo.com> Dear Eli, As you use a supercell suggesting quite large size along Z-direction, so, you have 2D case. Thus, you should find the Gruneisen parameter in plane. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: eli To: pw_forum at pwscf.org Sent: Mon, August 16, 2010 1:41:24 PM Subject: [Pw_forum] Gruneisen parameter in nanowires Dear all In phonon calculation for nanowires how do we calculate Gruneisen parameter? I mean what is volume in gruneisen formula for nanowires? Elahe Teimouri Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/34d13a36/attachment.htm From eyvaz_isaev at yahoo.com Tue Aug 17 11:09:03 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 17 Aug 2010 02:09:03 -0700 (PDT) Subject: [Pw_forum] Partial Phonon density of state In-Reply-To: References: Message-ID: <609544.4310.qm@web65706.mail.ac4.yahoo.com> Hi, Please, have a look at QHA directory in your QE case. Any question please contact me. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: mayank gupta To: pw_forum at pwscf.org Sent: Tue, August 17, 2010 7:27:45 AM Subject: [Pw_forum] Partial Phonon density of state Hi can any one give me information regarding partial phonon density of state calculation using QE. I didn't get in the example file. thanks -- Mayank kumar gupta Contact No- 9869834437 8097400037 8080458227 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/f0d75d49/attachment.htm From vinicius.bertuzzo at gmail.com Tue Aug 17 20:03:23 2010 From: vinicius.bertuzzo at gmail.com (=?ISO-8859-1?Q?Vin=EDcius_Bertuzzo_Lima?=) Date: Tue, 17 Aug 2010 15:03:23 -0300 Subject: [Pw_forum] Super Cell Message-ID: Please, it is possible to do this: ?I was wondering how to proceed the calculus by considering a cell where I determine the exact place where the atoms are located. I want to determine by myself the coordinates for each atom in the lattice. Vin?cius Bertuzzo Lima Student of chemical in "Universidade Estadual Paulista - Unesp - FC" Brazil-SP -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/16522a22/attachment.htm From jperaltac at gmail.com Tue Aug 17 20:49:20 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Tue, 17 Aug 2010 13:49:20 -0500 Subject: [Pw_forum] Hg pseudopotential Conversion problem In-Reply-To: <4A51EA66-9F5D-42C7-A2FD-3EB9514443BA@democritos.it> References: <4A51EA66-9F5D-42C7-A2FD-3EB9514443BA@democritos.it> Message-ID: Thank you. I check again the pseudopotential and this have additional lines from opium http://www.sas.upenn.edu/rappegroup/htdocs/Research/PSP/hg.optgga1.fhi I remove the last lines and then this worked, i will check with this other one too, http://charter.cnf.cornell.edu/psp_files/80-Hg.GGA.fhi I try to check now how they are build in order to put the correct occupation and wavefunction. Thanks you very much again Regards Joaqu?n Peralta. On Sat, Aug 14, 2010 at 5:12 AM, Paolo Giannozzi wrote: > > On Aug 5, 2010, at 22:35 , joaquin peralta wrote: > > > read_fhi: error reading core charge > > have a look at upftools/fhi2upf.f90, line 163: > > DO i=1,mesh > ### the error occurs here: > READ(iunps,*,end=10, err=20) r, rho_atc_(i), drhoc, d2rhoc > ### > IF ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) THEN > WRITE(6,'("read_fhi: radial grid for core charge? stopping")') > STOP > ENDIF > ENDDO > nlcc_ = .true. > ! ---------------------------------------------------------- > WRITE (6,'(a)') 'Pseudopotential with NLCC successfully read' > ! ---------------------------------------------------------- > RETURN > 10 CONTINUE > ! ---------------------------------------------------------- > WRITE (6,'(a)') 'Pseudopotential without NLCC successfully read' > ! ---------------------------------------------------------- > RETURN > ! > 20 WRITE(6,'("read_fhi: error reading core charge")') > > the format of the core charge is not what it is expected. If you know > what > the correct format is, please let us know. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/ad07b48e/attachment.htm From degironc at sissa.it Tue Aug 17 22:46:44 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 17 Aug 2010 22:46:44 +0200 Subject: [Pw_forum] ambiguous results with vc-relax In-Reply-To: References: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> Message-ID: <4C6AF534.7000001@sissa.it> please note that the two outputs that you submitted ARE NOT examples of vc-relaxation but of structural relaxation of the internal coordinates only. Your question is anyway legittimate... Are you sure to have converged the total energy of your system with respect to cutoff to a sufficient level ? when comparing different volumes one is using different basis sets in the two cases. If convergence w.r.t. cutoff is not sufficient this can lead to sudden decreases of the energy when increasing the volume. stefano SISSA and DEMOCRITOS Guda Karthik wrote: > Hi, > > Here are the input and output files. > > b19_Acklatpos_new.* - original structure > > b19_pwscf.* - scf calculation with a structure obtained after vc-relax > > Please have a look if they are of help. > > regards, > Karthik > > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi wrote: > > >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: >> >> >>> I am trying to relax an orthorhombic structure using vc-relax >>> (celldofree - xyz). I start with a structure which is at a Pressure >>> of -20.5 Kbar and at the end of the vc-relax I get a structure >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure >>> at pressure closer to zero is higher in energy than the original >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements >>> have been conserved during relaxation and the initial and final >>> structures are the same. I am not able to make sense of this >>> result. I observe this inconsistency in my B2 structure as well. >>> Please help regarding this. >>> >> hard to help without input and output >> >> P. >> --- >> Paolo Giannozzi, Dept of Physics, University of Udine >> via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From giannozz at democritos.it Tue Aug 17 22:51:25 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Tue, 17 Aug 2010 22:51:25 +0200 Subject: [Pw_forum] Hg pseudopotential Conversion problem In-Reply-To: References: <4A51EA66-9F5D-42C7-A2FD-3EB9514443BA@democritos.it> Message-ID: <162FE319-B7BE-4532-81D1-C5B3D3C1AE48@democritos.it> On Aug 17, 2010, at 20:49 , joaquin peralta wrote: > Thanks you very much again thanks to you: one more conversion problem will be solved in next release P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From asafis at yahoo.com.br Wed Aug 18 00:06:10 2010 From: asafis at yahoo.com.br (=?iso-8859-1?Q?=C1lvaro_Alves?=) Date: Tue, 17 Aug 2010 15:06:10 -0700 (PDT) Subject: [Pw_forum] (no subject) Message-ID: <804176.86796.qm@web52301.mail.re2.yahoo.com> Dear all, how do I get the SOMO (Singly Occupied Molecular Orbital) in PWscf? Regards, A. S. Santos Universidade Federal Fluminense Niter?i - Rio de Janeiro - Brasil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/c89503d1/attachment-0001.htm From m_pazoki at physics.sharif.edu Wed Aug 18 00:54:36 2010 From: m_pazoki at physics.sharif.edu (meysam pazoki) Date: Tue, 17 Aug 2010 15:54:36 -0700 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: ---------- Forwarded message ---------- From: meysam pazoki Date: Tue, Jul 20, 2010 at 11:46 PM Subject: Graphene Structural Relaxation To: pw_forum-request at pwscf.org Dear PWSCF users I have a problem in relaxation of grahene super cell with 24 atoms. In relaxation procedure ,graphene hooney-comb structure completely destroys and atoms have no regular ordering after relaxation procedure.I use pbe-rrkjus psudopotential,4 3 3 kpoint grid,30 rydberg cutff energy,300 rydberg ecutrho. I use both ion_damps & bfgs algorithms and get similar results. If i change the ecutrho to 100, atoms have an irregular positions in 3 dimension,but when ecut rho set to 300 atoms have irregular position in-plane. furthermore if i set :trust_radius_ini=.1D0,trust_radius_max=.3D0,bfgs_ndim = 3, I have the honeycomb structure but some of c atoms exprience great forces like: atom 19 type 1 force = 11948.08469282 -219.69802882 0.00000000 atom 20 type 1 force = 11782.00343549 12.01959200 0.00000000 atom 21 type 1 force = 11748.09287051 115.25218004 0.00000000 atom 22 type 1 force = 11241.09464255 -222.56999757 0.00000000 atom 23 type 1 force = -0.50941109 0.26861287 0.00000000 atom 24 type 1 force = 11905.77649683 -91.34763119 0.00000000 My question is what is wrong in my structure relaxation procedure that result in such non-physical data. It would appreciated if anyone can help me in this problem Thanks in advance meysam pazoki Ph.D student of physics Sharif university of technology -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/0d9480dc/attachment.htm From m_pazoki at physics.sharif.edu Wed Aug 18 00:55:29 2010 From: m_pazoki at physics.sharif.edu (meysam pazoki) Date: Tue, 17 Aug 2010 15:55:29 -0700 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: ---------- Forwarded message ---------- From: meysam pazoki Date: Tue, Aug 17, 2010 at 3:54 PM Subject: Graphene Structural Relaxation To: pw_forum at pwscf.org ---------- Forwarded message ---------- From: meysam pazoki Date: Tue, Jul 20, 2010 at 11:46 PM Subject: Graphene Structural Relaxation To: pw_forum-request at pwscf.org Dear PWSCF users I have a problem in relaxation of grahene super cell with 24 atoms. In relaxation procedure ,graphene hooney-comb structure completely destroys and atoms have no regular ordering after relaxation procedure.I use pbe-rrkjus psudopotential,4 3 3 kpoint grid,30 rydberg cutff energy,300 rydberg ecutrho. I use both ion_damps & bfgs algorithms and get similar results. If i change the ecutrho to 100, atoms have an irregular positions in 3 dimension,but when ecut rho set to 300 atoms have irregular position in-plane. furthermore if i set :trust_radius_ini=.1D0,trust_radius_max=.3D0,bfgs_ndim = 3, I have the honeycomb structure but some of c atoms exprience great forces like: atom 19 type 1 force = 11948.08469282 -219.69802882 0.00000000 atom 20 type 1 force = 11782.00343549 12.01959200 0.00000000 atom 21 type 1 force = 11748.09287051 115.25218004 0.00000000 atom 22 type 1 force = 11241.09464255 -222.56999757 0.00000000 atom 23 type 1 force = -0.50941109 0.26861287 0.00000000 atom 24 type 1 force = 11905.77649683 -91.34763119 0.00000000 My question is what is wrong in my structure relaxation procedure that result in such non-physical data. It would appreciated if anyone can help me in this problem Thanks in advance meysam pazoki Ph.D student of physics Sharif university of technology -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100817/84d24500/attachment.htm From nkxirainbow at gmail.com Wed Aug 18 02:46:24 2010 From: nkxirainbow at gmail.com (xirainbow) Date: Wed, 18 Aug 2010 08:46:24 +0800 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: Dear meysam pazoki: Why you choose (4 3 3) kpoint grid. If you are dealing with monolayer graphene, I think you should change it to (1 x x). Furthermore, I do not think (x=3) is enough for graphene. Maybe you can increase (x) and have a try:) On Wed, Aug 18, 2010 at 6:54 AM, meysam pazoki wrote: > > > ---------- Forwarded message ---------- > From: meysam pazoki > Date: Tue, Jul 20, 2010 at 11:46 PM > Subject: Graphene Structural Relaxation > To: pw_forum-request at pwscf.org > > > Dear PWSCF users > > I have a problem in relaxation of grahene super cell with 24 atoms. In > relaxation procedure ,graphene hooney-comb structure completely destroys and > atoms have no regular ordering after relaxation procedure.I use pbe-rrkjus > psudopotential,4 3 3 kpoint grid,30 rydberg cutff energy,300 rydberg > ecutrho. > I use both ion_damps & bfgs algorithms and get similar results. > If i change the ecutrho to 100, atoms have an irregular positions in 3 > dimension,but when ecut rho set to 300 atoms have irregular position > in-plane. > furthermore if i set :trust_radius_ini=.1D0,trust_radius_max=.3D0,bfgs_ndim > = 3, > I have the honeycomb structure but some of c atoms exprience great forces > like: > > atom 19 type 1 force = 11948.08469282 -219.69802882 0.00000000 > > atom 20 type 1 force = 11782.00343549 12.01959200 0.00000000 > > atom 21 type 1 force = 11748.09287051 115.25218004 0.00000000 > > atom 22 type 1 force = 11241.09464255 -222.56999757 0.00000000 > > atom 23 type 1 force = -0.50941109 0.26861287 0.00000000 > > atom 24 type 1 force = 11905.77649683 -91.34763119 0.00000000 > > My question is what is wrong in my structure relaxation procedure that > result in such non-physical data. > > It would appreciated if anyone can help me in this problem > > Thanks in advance > > meysam pazoki > Ph.D student of physics > Sharif university of technology > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/4ce38448/attachment.htm From sclauzer at sissa.it Wed Aug 18 09:40:37 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Wed, 18 Aug 2010 09:40:37 +0200 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: <4C6B8E75.1000002@sissa.it> On 08/18/2010 12:54 AM, meysam pazoki wrote: > > > ---------- Forwarded message ---------- > From: *meysam pazoki* > > Date: Tue, Jul 20, 2010 at 11:46 PM > Subject: Graphene Structural Relaxation > To: pw_forum-request at pwscf.org > > > Dear PWSCF users > I have a problem in relaxation of grahene super cell with 24 atoms. In > relaxation procedure ,graphene hooney-comb structure completely > destroys and atoms have no regular ordering after relaxation > procedure.I use pbe-rrkjus psudopotential,4 3 3 kpoint grid,30 rydberg > cutff energy,300 rydberg ecutrho. > I use both ion_damps & bfgs algorithms and get similar results. > If i change the ecutrho to 100, atoms have an irregular positions in 3 > dimension,but when ecut rho set to 300 atoms have irregular position > in-plane. > furthermore if i set > :trust_radius_ini=.1D0,trust_radius_max=.3D0,bfgs_ndim = 3, > I have the honeycomb structure but some of c atoms exprience great > forces like: > > atom 19 type 1 force = 11948.08469282 -219.69802882 0.00000000 > > atom 20 type 1 force = 11782.00343549 12.01959200 0.00000000 > > atom 21 type 1 force = 11748.09287051 115.25218004 0.00000000 > > atom 22 type 1 force = 11241.09464255 -222.56999757 0.00000000 > > atom 23 type 1 force = -0.50941109 0.26861287 0.00000000 > > atom 24 type 1 force = 11905.77649683 -91.34763119 0.00000000 > These forces are simply crazy... I mean, if the units are those used by PWscf (Ry/Bohr) the forces that you are reporting are huge! If you have used the PP on the QE website, then the atomic positions and/or the cell dimensions that you have supplied to PWscf must be far off the equilibrium ones. Please provide an input file. GS > My question is what is wrong in my structure relaxation procedure that > result in such non-physical data. > > It would appreciated if anyone can help me in this problem > Thanks in advance > meysam pazoki > Ph.D student of physics > Sharif university of technology > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/ac7e79d7/attachment.htm From sclauzer at sissa.it Wed Aug 18 09:51:06 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Wed, 18 Aug 2010 09:51:06 +0200 Subject: [Pw_forum] (no subject) In-Reply-To: <804176.86796.qm@web52301.mail.re2.yahoo.com> References: <804176.86796.qm@web52301.mail.re2.yahoo.com> Message-ID: <4C6B90EA.3050802@sissa.it> Dear Alvaro, if you are doing a calculation for an isolated molecule (with a single k-point), then the code should print the HOMO and the LUMO levels at the end of the SCF loop. If I understand well, the SOMO is a singly occupied HOMO, hence your molecule is magnetic. If you fix the total magnetization then your calculation should converge without using the broadening of occupations and the code will still print HOMO and LUMO levels. Once you have identified the band index corresponding to your SOMO you can plot the KS eigenstate through the pp.x utility (please see related documentation and examples). HTH GS On 08/18/2010 12:06 AM, ?lvaro Alves wrote: > > Dear all, how do I get the SOMO (Singly Occupied Molecular Orbital) in > PWscf? > > Regards, > > A. S. Santos > > Universidade Federal Fluminense > Niter?i - Rio de Janeiro - Brasil > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/b903c324/attachment.htm From sclauzer at sissa.it Wed Aug 18 09:53:51 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Wed, 18 Aug 2010 09:53:51 +0200 Subject: [Pw_forum] (no subject) In-Reply-To: <804176.86796.qm@web52301.mail.re2.yahoo.com> References: <804176.86796.qm@web52301.mail.re2.yahoo.com> Message-ID: <4C6B918F.3000109@sissa.it> Just an additional remark: please specify a meaningful subject in your next posts. Thanks, GS On 08/18/2010 12:06 AM, ?lvaro Alves wrote: > > Dear all, how do I get the SOMO (Singly Occupied Molecular Orbital) in > PWscf? > > Regards, > > A. S. Santos > > Universidade Federal Fluminense > Niter?i - Rio de Janeiro - Brasil > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/930eef0e/attachment.htm From ouuing at gmail.com Wed Aug 18 10:12:26 2010 From: ouuing at gmail.com (Hanyu) Date: Wed, 18 Aug 2010 16:12:26 +0800 Subject: [Pw_forum] the best choice for k-point In-Reply-To: <7902.71163.qm@web55706.mail.re3.yahoo.com> References: <7902.71163.qm@web55706.mail.re3.yahoo.com> Message-ID: I think (1 1 8) converged very well. On Sat, Aug 14, 2010 at 10:41 PM, Farzad Molani wrote: > hello QE users, > I'm going to achieve the best kpoint and cut-off for my system. I got > results but I do'nt know, What is the best choice for K-point? > please help me, > thanks in advance.? > energy(Ry) k-point > -270.57530321 1 1 3 > -270.58540932 1 1 4 > -270.58749209 1 1 5 > -270.58517276 1 1 6 > -270.58547581 1 1 7 > -270.58556388 1 1 8 > -270.58553867 1 1 9 > -270.58554333 1 1 10 > > Farzad Molani, > Ph.D Student, > Department of Theoretical Physical Chemistry, > K. N. Toosi University of Technology, > Tehran, Iran. > Tel.: 009891 4442 3308 > Tel.: 009821 2306 4280 > Fax: 009821 2285 3650 > Web: http://www.chem.kntu.ac.ir/~sjalili:/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=- Hanyu Liu(???), State key Laboratory of Superhard Materials, Jilin University, China Email: liuhanyu08 at mails.jlu.edu.cn or ouuing at gmail.com skype: ouuing -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/fe3ec9c4/attachment.htm From matteo.calandra at impmc.jussieu.fr Wed Aug 18 10:45:11 2010 From: matteo.calandra at impmc.jussieu.fr (Matteo Calandra) Date: Wed, 18 Aug 2010 10:45:11 +0200 Subject: [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two, oxidation states? (Merlin Meheut) Message-ID: <4C6B9D97.3020606@impmc.jussieu.fr> Dear Merlin, the pseudopotential Ni.pbe-sp-mt_gipaw.UPF includes 3s and 3p semicore states as Paolo giannozzi suggested and it is a norm conseving pseudopotential. As far as I remember it was also tested on bulk Ni and the agreement with the experimental pressure was fine. Of course, being a Norm conseving with semicore states, it will require a cutoff of at least of 150 Ryd and not of 27.0 Ryd as your input file seems to suggest. M. &system >> ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, >> nspin=2, >> starting_magnetization(1)=0.5, >> degauss=0.02, >> smearing='mp', >> occupations='smearing', >> ecutwfc =27.0 >> ecutrho =300.0 >> / -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra From lfhuang at theory.issp.ac.cn Wed Aug 18 10:44:54 2010 From: lfhuang at theory.issp.ac.cn (=?utf-8?B?bGZodWFuZw==?=) Date: Wed, 18 Aug 2010 16:44:54 +0800 Subject: [Pw_forum] =?utf-8?q?Graphene_Structural_Relaxation?= Message-ID: <20100818084454.31101.qmail@ms.hfcas.ac.cn> Dear M. Pazoki: Your results were so strange to me, who have done some calculation on graphene with the PBE-rrkjus PP. I guess there should be something wrong in your input file. In addition to Xirainbow's comments, I want to say that Ecut=(30,300) Ry is good enough for the optimization of graphitic lattices, (35,350) may be better for some other purposes and (40,400) is great! You'd better supply your input file, then people can tell why your results were strange. Best Wishes! Yours Sincerely L. F. Huang ------ ====================================================================== L.F.Huang(???) DFT and phonon physics ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn ====================================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/288bed78/attachment-0001.htm From matteo.calandra at impmc.jussieu.fr Wed Aug 18 11:20:08 2010 From: matteo.calandra at impmc.jussieu.fr (Matteo Calandra) Date: Wed, 18 Aug 2010 11:20:08 +0200 Subject: [Pw_forum] Additional informations about XSpectra Message-ID: <4C6BA5C8.20802@impmc.jussieu.fr> Dear Christian, here the answers to your questions: > (1) is the energy range (xemin,xemax) referred to the Fermi energy > of the preliminar scf calculation? No, it is referred to the Fermi level given in input in the xspectra file (input variable ef_r in the input_xspectra namelist. This means that if you do not specify the Fermi level then ef_r=0.0 and they are referred to the energy zero of the preliminary scf run. > (1) is there a special convention for the components of the wavevector > and of the polarization vector? The defaults are (1,0,0) and (0,1,0); > shouldn't they be orthogonal? This depends on the variable xcoordcrys. If the variable xcoordcrys=.true. then xkvec and xepsilon are the crystalline components of the wavevector and the polarization vector with respect to the direct lattice vectors as chosen by QE. On the contrary, if xcoordcrys=.false. then they are the components with respect to the cartesian axes (in direct space). Note that also the xkvec components are in direct space as this is customary in the XAS community. xkvec and xepsilon should of course be orthogonal. If they are not, then the code gives you a warning in output but it does not stop. The reason is that if you do a dipolar calculation only, then xkvec is irrelevant. > (3) last line of input, after the $cut_occ section > (question already posted on past 2/7 in this forum) it is the number of k-point necessary to calculate the XANES cross section. In practice you can chose to calculate the charge density with a given number of k-points and then the XANES with a larger one. Generally the convergence of the xanes cross section with respect to k-points is slower thant that of the charge density. This is similar to what you do with a density of states calculation, namely you first calculate the charge density with Nk k points and then the dos with a much larger Nk' grid. All the best, M. M. -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra From giannozz at democritos.it Wed Aug 18 12:33:40 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Wed, 18 Aug 2010 12:33:40 +0200 Subject: [Pw_forum] Speeding up the calculations In-Reply-To: References: Message-ID: <18551D68-B05B-4AA4-9FA5-9DA8516A06A5@democritos.it> On Aug 16, 2010, at 12:12 , Bipul Rakshit wrote: > 1. in GRID_examples, its in 4.2 version examples only. > But I think its just a script, and it will work with older > versions of espresso's also. I don't think so: some minor changes were made to the input and the logic of the phonon code > 2. With your personal experience, is libraries like scalapack, FFTW > increase > the calculation speed (the phonon calculation especially) my personal experience is a) reported in the user guide, b) of little importance anyway, since the actual performances of a code depend upon a large number of factors P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Wed Aug 18 15:16:49 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Wed, 18 Aug 2010 15:16:49 +0200 Subject: [Pw_forum] Intel MPI References: <667A27282ACF7941B0F557DAD3491E16EB73F817@rrsmsx504.amr.corp.intel.com> Message-ID: <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Can anybody report any experience linking with Intel version of MPI? P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From vitruss at gmail.com Wed Aug 18 15:33:39 2010 From: vitruss at gmail.com (Vit) Date: Wed, 18 Aug 2010 20:33:39 +0700 Subject: [Pw_forum] Error during examples run. Message-ID: <201008182033.40039.vitruss@gmail.com> Dear QE users! I've just compiled QE-4.2.1 with ACML and gfortran on 2*AMD Xenon Dual Core server. Test's were passed with small discrepancy, but running all the examples i've got this error: root at thunder ~/Install/QE/espresso-4.2.1/examples # time ./run_all_examples >> 4_cores At line 98 of file lambda.f90 (unit = 4, file = 'elph. 0.000000. 0.000000. 0.000000') Fortran runtime error: Constant string in input format (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) ^ Here is the make.sys file (ranamed to txt because of google mail). What can I do to avoid this error in future? With best regards, Koroteev Victor Junior researcher NIIC SB RAS -------------- next part -------------- # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c .f .f90 # most fortran compilers can directly preprocess c-like directives: use # $(MPIF90) $(F90FLAGS) -c $< # if explicit preprocessing by the C preprocessor is needed, use: # $(CPP) $(CPPFLAGS) $< -o $*.F90 # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o # remember the tabulator in the first column !!! .f90.o: $(MPIF90) $(F90FLAGS) -c $< # .f.o and .c.o: do not modify .f.o: $(F77) $(FFLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # FDFLAGS = as DFLAGS, for the f90 compiler # See include/defs.h.README for a list of options and their meaning # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas DFLAGS = -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA -D__ACML FDFLAGS = $(DFLAGS) # IFLAGS = how to locate directories where files to be included are # In most cases, IFLAGS = -I../include IFLAGS = -I../include # MOD_FLAGS = flag used by f90 compiler to locate modules # Each Makefile defines the list of needed modules in MODFLAGS MOD_FLAG = -I # Compilers: fortran-90, fortran-77, C # If a parallel compilation is desired, MPIF90 should be a fortran-90 # compiler that produces executables for parallel execution using MPI # (such as for instance mpif90, mpf90, mpxlf90,...); # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) # If you have a parallel machine but no suitable candidate for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS # and to specify the location of MPI libraries in MPI_LIBS MPIF90 = mpif90 #F90 = gfortran CC = cc F77 = gfortran # C preprocessor and preprocessing flags - for explicit preprocessing, # if needed (see the compilation rules above) # preprocessing flags must include DFLAGS and IFLAGS CPP = cpp CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) # compiler flags: C, F90, F77 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O3 -g # compiler flags without optimization for fortran-77 # the latter is NEEDED to properly compile dlamch.f, used by lapack FFLAGS_NOOPT = -O0 -g # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpif90 LDFLAGS = -g LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI # If you have nothing better, use the local copy : # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a # BLAS_LIBS_SWITCH = internal BLAS_LIBS = -L/opt/acml4.4.0/gfortran64/lib -lacml BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a # LAPACK_LIBS_SWITCH = internal # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = -L/opt/acml4.4.0/gfortran64/lib -lacml LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = # For parallel execution, the correct path to MPI libraries must # be specified in MPI_LIBS (except for IBM if you use mpxlf) MPI_LIBS = # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # pgplot libraries (used by some post-processing tools) PGPLOT_LIBS = # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv AR = ar ARFLAGS = ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify FLIB_TARGETS = all LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a ../Multigrid/mglib.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) # topdir for linking espresso libs with plugins TOPDIR = /root/Install/QE/espresso-4.2.1 From baroni at sissa.it Wed Aug 18 15:45:22 2010 From: baroni at sissa.it (Stefano Baroni) Date: Wed, 18 Aug 2010 15:45:22 +0200 Subject: [Pw_forum] Super Cell In-Reply-To: References: Message-ID: <2B856BAC-55B3-407C-B433-5ACB270D2F69@sissa.it> Sure you can! Who else should determine the atomic positions? Can you explain a little better what the problem is? SB On Aug 17, 2010, at 8:03 PM, Vin?cius Bertuzzo Lima wrote: > Please, it is possible to do this: > > I was wondering how to proceed the calculus by considering a cell where I determine the exact place where the atoms are located. > I want to determine by myself the coordinates for each atom in the lattice. > > Vin?cius Bertuzzo Lima > Student of chemical in "Universidade Estadual Paulista - Unesp - FC" Brazil-SP > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/8a799496/attachment.htm From giannozz at democritos.it Wed Aug 18 15:56:52 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Wed, 18 Aug 2010 15:56:52 +0200 Subject: [Pw_forum] Error during examples run. In-Reply-To: <201008182033.40039.vitruss@gmail.com> References: <201008182033.40039.vitruss@gmail.com> Message-ID: <33A255C4-0484-4D3E-8FD0-CD4CABEDCFCF@democritos.it> On Aug 18, 2010, at 15:33 , Vit wrote: > Fortran runtime error: Constant > string in input format > (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) it looks like your compiler doesn't like the format in read (iuelph,9000) degauss1, ngauss1 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) Not sure what the standard says. Ignore it if you do not need to calculate electron-phonon coefficients. Otherwise, replace with: 9000 format(26x,f7.3,12x,i4) and the like for all other formats. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From calderin at physics.queensu.ca Wed Aug 18 16:22:22 2010 From: calderin at physics.queensu.ca (Lazaro Calderin) Date: Wed, 18 Aug 2010 10:22:22 -0400 Subject: [Pw_forum] Intel MPI In-Reply-To: <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> References: <667A27282ACF7941B0F557DAD3491E16EB73F817@rrsmsx504.amr.corp.intel.com> <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Message-ID: <1282141342.11466.283.camel@wolfe> We have been using mpiifort and mpiicc without major issues. If my memory serves me well they use the intel mpi libs while mpif90 and the rest of the gnu compilers provided by intel use mpich. Regards, L. On Wed, 2010-08-18 at 15:16 +0200, Paolo Giannozzi wrote: > Can anybody report any experience linking with Intel > version of MPI? > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Lazaro Calderin Department of Physics Queen's University Kingston, Ontario Canada From jperaltac at gmail.com Wed Aug 18 19:03:57 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Wed, 18 Aug 2010 12:03:57 -0500 Subject: [Pw_forum] Intel MPI In-Reply-To: <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> References: <667A27282ACF7941B0F557DAD3491E16EB73F817@rrsmsx504.amr.corp.intel.com> <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Message-ID: Me and Claudia are using intelmpi 4.0 in http://cystorm.ece.iastate.edu with a very good performance .. but we are not sure now ... let me explain : We use a surface of Al with 81 in 128 cpus using intelMPI and openMPI 1.4 The compilations options (make.sys), input file and output files are in this page (sorry for use my page but was the more fast) : http://www.lpmd.cl/jperalta/index.php?n=Site.QE-Cystorm Probably is not a good test, because we detect after that the cluster schedule manager (torque) was not work properly with intelMPI and was very probably that some external works are using process in the open-mpi running. Look this thread about schedule-manager and intelMPI http://software.intel.com/en-us/forums/showthread.php?t=76537 Right now the cluster is under a upgrade, sure when we can do more test we shared that. Best Regards Joaquin and Claudia. On Wed, Aug 18, 2010 at 8:16 AM, Paolo Giannozzi wrote: > Can anybody report any experience linking with Intel > version of MPI? > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/4637f898/attachment.htm From gbilalbegovic at gmail.com Wed Aug 18 19:09:33 2010 From: gbilalbegovic at gmail.com (Goranka Bilalbegovic) Date: Wed, 18 Aug 2010 19:09:33 +0200 Subject: [Pw_forum] Intel MPI In-Reply-To: <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> References: <667A27282ACF7941B0F557DAD3491E16EB73F817@rrsmsx504.amr.corp.intel.com> <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Message-ID: On Wed, Aug 18, 2010 at 3:16 PM, Paolo Giannozzi wrote: Can anybody report any experience linking with Intel version of MPI? --- Intel MPI is installed on the cluster I am using. Several recent versions of QE (including 4.2.1) are compiling and running without any problems. However, I do have problems in running SaX jobs on the same cluster. The problems with running SaX jobs started last year when this cluster was changed and several new libraries and compilers were installed at the same time. Together with the system manager I was trying to detect the problem with SaX. The frst idea was that this is because of (then new for us) the Lustre file system, the second was mvapich. A new version of mvapich was installed, but it did not help. There is a possibility that SaX jobs do not run on this cluster (they stayed in the queue forever) because of the problems with Intel MPI. Best regards, -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/be7bd64e/attachment.htm From giannozz at democritos.it Wed Aug 18 19:28:04 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Wed, 18 Aug 2010 19:28:04 +0200 Subject: [Pw_forum] Intel MPI In-Reply-To: References: <667A27282ACF7941B0F557DAD3491E16EB73F817@rrsmsx504.amr.corp.intel.com> <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Message-ID: On Aug 18, 2010, at 19:03 , joaquin peralta wrote: > We use a surface of Al with 81 atoms in 128 cpus using intelMPI and > openMPI 1.4 but not in the same way! the first job uses 8 pools of 16 processors, the second 1 pool of 128 processors. The first choice seems to be reasonable, the second isn't, since an enormous amount of time is spent in communications (look at the time spent in fft_scatter). P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From hqzhou at nju.edu.cn Thu Aug 19 06:55:08 2010 From: hqzhou at nju.edu.cn (=?gbk?B?aHF6aG91IA==?=) Date: Thu, 19 Aug 2010 12:55:08 +0800 (CST) Subject: [Pw_forum] =?gbk?b?u9i4tKO6ICBJbnRlbCBNUEk=?= In-Reply-To: <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Message-ID: <1607014710.228262.1282193708381.JavaMail.root@mailtmp.tmailer.org> Paolo, I have been using Intel MPI these years, from its 2.x, 3.1 to 3.2 now. I use it with two job schedulers, torque and lsf, on two clusters of course. At least, there are no big problems. I had ever tried to switch to openmpi, but found it was slower than Intel MPI at that time (about 3 years ago when openmpi was in 1.2.x). huiqun zhou @earth sciences, nanjing university, china ----- ???? ----- ???: Paolo Giannozzi ???: PWSCF Forum ?????: Wed, 18 Aug 2010 21:16:49 +0800 (CST) ??: [Pw_forum] Intel MPI Can anybody report any experience linking with Intel version of MPI? P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum From m_pazoki at physics.sharif.edu Thu Aug 19 11:10:33 2010 From: m_pazoki at physics.sharif.edu (meysam pazoki) Date: Thu, 19 Aug 2010 02:10:33 -0700 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: Dear pwscf users Thanks for the answers.As I said,I See the honeycomb structure in xcrysden. I dont know what is wrong, I have attached the .in file. Thanks for considering my question Regards meysam Pazoki PhD. student of physics sharif university of technology -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/17b2e202/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: relax1.in Type: application/octet-stream Size: 1369 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100819/17b2e202/attachment.obj From degironc at sissa.it Thu Aug 19 13:17:58 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Thu, 19 Aug 2010 13:17:58 +0200 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: <4C6D12E6.3050806@sissa.it> I would not use mp smearing with a zero dos(Ef) metal like graphene... m-v or even gaussian should give more reliable results. the reason is that m-p smearing is not positive definite leading to spurious negative densities if the k-point sampling is not good enough ... whichi, I guess, will never be with graphene. stefano meysam pazoki wrote: > Dear pwscf users > > Thanks for the answers.As I said,I See the honeycomb structure in xcrysden. > I dont know what is wrong, I have attached the .in file. > > Thanks for considering my question > Regards > meysam Pazoki > PhD. student of physics > sharif university of technology > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From sclauzer at sissa.it Thu Aug 19 14:04:19 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Thu, 19 Aug 2010 14:04:19 +0200 Subject: [Pw_forum] Graphene Structural Relaxation In-Reply-To: References: Message-ID: <4C6D1DC3.5030306@sissa.it> In my opinion your input structure is wrong. It's very curious that it still looks good when visualized with xcrysden. If you run pw.x with verbosity='high', you will get the atomic positions in crystal coordinates, as follows Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( -0.5001249 -0.3326688 0.0000000 ) 2 C tau( 2) = ( -0.7501874 -0.2499829 0.0000000 ) 3 C tau( 3) = ( -0.7501874 -0.0826851 0.0000000 ) 4 C tau( 4) = ( 0.0000000 -0.3326688 0.0000000 ) 5 C tau( 5) = ( -0.2500625 -0.2499829 0.0000000 ) 6 C tau( 6) = ( -0.2500625 -0.0826851 0.0000000 ) 7 C tau( 7) = ( -0.5001249 0.0000000 0.0000000 ) 8 C tau( 8) = ( -0.5001249 0.1672981 0.0000000 ) 9 C tau( 9) = ( -0.7501874 0.2499829 0.0000000 ) 10 C tau( 10) = ( -0.7501874 0.4172810 0.0000000 ) 11 C tau( 11) = ( 0.5001249 -0.3326688 0.0000000 ) 12 C tau( 12) = ( 0.2500625 -0.2499829 0.0000000 ) 13 C tau( 13) = ( 0.2500625 -0.0826851 0.0000000 ) 14 C tau( 14) = ( 0.0000000 0.0000000 0.0000000 ) 15 C tau( 15) = ( 0.0000000 0.1672981 0.0000000 ) 16 C tau( 16) = ( -0.2500625 0.2499829 0.0000000 ) 17 C tau( 17) = ( -0.2500625 0.4172810 0.0000000 ) 18 C tau( 18) = ( -0.5001249 0.4999669 0.0000000 ) 19 C tau( 19) = ( 0.5001249 0.0000000 0.0000000 ) 20 C tau( 20) = ( 0.5001249 0.1672981 0.0000000 ) 21 C tau( 21) = ( 0.2500625 0.2499829 0.0000000 ) 22 C tau( 22) = ( 0.2500625 0.4172810 0.0000000 ) 23 C tau( 23) = ( 0.0000000 0.4999669 0.0000000 ) 24 C tau( 24) = ( 0.5001249 0.4999669 0.0000000 ) To me it seems that some atoms are almost overlapping. For instance, the positions of atom 1 and atom 11 differ by a vector nearly equal to the first lattice vector. I think that you have included also some atoms not belonging to the cell centered in the orgin when building your cell. Try to remove the extra atoms. HTH GS On 08/19/2010 11:10 AM, meysam pazoki wrote: > > > > Dear pwscf users > Thanks for the answers.As I said,I See the honeycomb structure in > xcrysden. > I dont know what is wrong, I have attached the .in file. > Thanks for considering my question > Regards > meysam Pazoki > PhD. student of physics > sharif university of technology > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/1b54ba53/attachment.htm From ochienged at gmail.com Thu Aug 19 14:13:58 2010 From: ochienged at gmail.com (Edmund Ochieng) Date: Thu, 19 Aug 2010 15:13:58 +0300 Subject: [Pw_forum] OpenMPI / QE INSTALLATION ISSUES Message-ID: Hi, I am in the process of installing Quantum espresso but, am experiencing issues compiling my OpenMPI. I get the error "configure: error: could not run a simple Fortran 77 program. Aborting." Am using gcc-4.2.2 and OpenMPI-1.4.2 on CentOS-5.4. The configure instruction isssued appears as below: ./configure --prefix=/opt/openmpi/1.4.2 --with-tm=/opt/torque/2.5.1 CC=gcc CXX=g++ F77=gfortran FC=gfortran -- Regards, EDMUND OCHIENG'. From masoudnahali at live.com Thu Aug 19 14:19:10 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Thu, 19 Aug 2010 16:49:10 +0430 Subject: [Pw_forum] Band Structure of Graphite Message-ID: Dear Quantum Espresso Users I take a wrong band from the input which is placed below. I have selected 4 essential points in the K_POINTS {crystal} section, which are P (0.33333,0.33333,0.0) , Q(0.0,0.5,0.0) , Gamma (0.0,0.0,0.0) , and again P (0.33333,0.33333,0.0) to plot the band-structure and compare it with PRB,4,8,2441,1971. The distance between every two essential points is divided to 50 parts I would appreciate your help. Band input: &CONTROL calculation = "bands", pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", prefix='bulk' / &SYSTEM ibrav = 4, a = 2.457917036, b = 2.457917036, c = 6.302440996, cosab = -0.5, cosac = 1.0, cosbc = 1.0, nat = 4, ntyp = 1, ecutwfc = 40.D0, ecutrho = 480.D0, occupations = 'smearing' smearing ='mp', degauss = 0.03, nspin = 2, starting_magnetization(1)= 0.01, london=.true., / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 0.000000000 0.000000000 0.000000000 C 0.000000000 1.419079061 0.000000000 C 0.000000000 0.000000000 3.151220498 C 1.228958518 0.709539531 3.151220498 K_POINTS {crystal} 151 0.333330 0.333330 0.000000 1 0.326663 0.326663 0.000000 2 0.319997 0.319997 0.000000 3 0.313330 0.313330 0.000000 4 0.306664 0.306664 0.000000 5 0.299997 0.299997 0.000000 6 0.293330 0.293330 0.000000 7 0.286664 0.286664 0.000000 8 0.279997 0.279997 0.000000 9 0.273331 0.273331 0.000000 10 0.266664 0.266664 0.000000 11 0.259997 0.259997 0.000000 12 0.253331 0.253331 0.000000 13 0.246664 0.246664 0.000000 14 0.239998 0.239998 0.000000 15 0.233331 0.233331 0.000000 16 0.226664 0.226664 0.000000 17 0.219998 0.219998 0.000000 18 0.213331 0.213331 0.000000 19 0.206665 0.206665 0.000000 20 0.199998 0.199998 0.000000 21 0.193331 0.193331 0.000000 22 0.186665 0.186665 0.000000 23 0.179998 0.179998 0.000000 24 0.173332 0.173332 0.000000 25 0.166665 0.166665 0.000000 26 0.159998 0.159998 0.000000 27 0.153332 0.153332 0.000000 28 0.146665 0.146665 0.000000 29 0.139999 0.139999 0.000000 30 0.133332 0.133332 0.000000 31 0.126665 0.126665 0.000000 32 0.119999 0.119999 0.000000 33 0.113332 0.113332 0.000000 34 0.106666 0.106666 0.000000 35 0.099999 0.099999 0.000000 36 0.093332 0.093332 0.000000 37 0.086666 0.086666 0.000000 38 0.079999 0.079999 0.000000 39 0.073333 0.073333 0.000000 40 0.066666 0.066666 0.000000 41 0.059999 0.059999 0.000000 42 0.053333 0.053333 0.000000 43 0.046666 0.046666 0.000000 44 0.040000 0.040000 0.000000 45 0.033333 0.033333 0.000000 46 0.026666 0.026666 0.000000 47 0.020000 0.020000 0.000000 48 0.013333 0.013333 0.000000 49 0.006667 0.006667 0.000000 50 0.000000 0.000000 0.000000 51 0.000000 0.010000 0.000000 52 0.000000 0.020000 0.000000 53 0.000000 0.030000 0.000000 54 0.000000 0.040000 0.000000 55 0.000000 0.050000 0.000000 56 0.000000 0.060000 0.000000 57 0.000000 0.070000 0.000000 58 0.000000 0.080000 0.000000 59 0.000000 0.090000 0.000000 60 0.000000 0.100000 0.000000 61 0.000000 0.110000 0.000000 62 0.000000 0.120000 0.000000 63 0.000000 0.130000 0.000000 64 0.000000 0.140000 0.000000 65 0.000000 0.150000 0.000000 66 0.000000 0.160000 0.000000 67 0.000000 0.170000 0.000000 68 0.000000 0.180000 0.000000 69 0.000000 0.190000 0.000000 70 0.000000 0.200000 0.000000 71 0.000000 0.210000 0.000000 72 0.000000 0.220000 0.000000 73 0.000000 0.230000 0.000000 74 0.000000 0.240000 0.000000 75 0.000000 0.250000 0.000000 76 0.000000 0.260000 0.000000 77 0.000000 0.270000 0.000000 78 0.000000 0.280000 0.000000 79 0.000000 0.290000 0.000000 80 0.000000 0.300000 0.000000 81 0.000000 0.310000 0.000000 82 0.000000 0.320000 0.000000 83 0.000000 0.330000 0.000000 84 0.000000 0.340000 0.000000 85 0.000000 0.350000 0.000000 86 0.000000 0.360000 0.000000 87 0.000000 0.370000 0.000000 88 0.000000 0.380000 0.000000 89 0.000000 0.390000 0.000000 90 0.000000 0.400000 0.000000 91 0.000000 0.410000 0.000000 92 0.000000 0.420000 0.000000 93 0.000000 0.430000 0.000000 94 0.000000 0.440000 0.000000 95 0.000000 0.450000 0.000000 96 0.000000 0.460000 0.000000 97 0.000000 0.470000 0.000000 98 0.000000 0.480000 0.000000 99 0.000000 0.490000 0.000000 100 0.000000 0.500000 0.000000 101 0.006667 0.496667 0.000000 102 0.013333 0.493333 0.000000 103 0.020000 0.490000 0.000000 104 0.026666 0.486666 0.000000 105 0.033333 0.483333 0.000000 106 0.040000 0.480000 0.000000 107 0.046666 0.476666 0.000000 108 0.053333 0.473333 0.000000 109 0.059999 0.469999 0.000000 110 0.066666 0.466666 0.000000 111 0.073333 0.463333 0.000000 112 0.079999 0.459999 0.000000 113 0.086666 0.456666 0.000000 114 0.093332 0.453332 0.000000 115 0.099999 0.449999 0.000000 116 0.106666 0.446666 0.000000 117 0.113332 0.443332 0.000000 118 0.119999 0.439999 0.000000 119 0.126665 0.436665 0.000000 120 0.133332 0.433332 0.000000 121 0.139999 0.429999 0.000000 122 0.146665 0.426665 0.000000 123 0.153332 0.423332 0.000000 124 0.159998 0.419998 0.000000 125 0.166665 0.416665 0.000000 126 0.173332 0.413332 0.000000 127 0.179998 0.409998 0.000000 128 0.186665 0.406665 0.000000 129 0.193331 0.403331 0.000000 130 0.199998 0.399998 0.000000 131 0.206665 0.396665 0.000000 132 0.213331 0.393331 0.000000 133 0.219998 0.389998 0.000000 134 0.226664 0.386664 0.000000 135 0.233331 0.383331 0.000000 136 0.239998 0.379998 0.000000 137 0.246664 0.376664 0.000000 138 0.253331 0.373331 0.000000 139 0.259997 0.369997 0.000000 140 0.266664 0.366664 0.000000 141 0.273331 0.363331 0.000000 142 0.279997 0.359997 0.000000 143 0.286664 0.356664 0.000000 144 0.293330 0.353330 0.000000 145 0.299997 0.349997 0.000000 146 0.306664 0.346664 0.000000 147 0.313330 0.343330 0.000000 148 0.319997 0.339997 0.000000 149 0.326663 0.336663 0.000000 150 0.333330 0.333330 0.000000 151 scf input: &CONTROL calculation = "scf", pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", prefix='bulk' / &SYSTEM ibrav = 4, a = 2.457917036, b = 2.457917036, c = 6.302440996, cosab = -0.5, cosac = 1.0, cosbc = 1.0, nat = 4, ntyp = 1, ecutwfc = 40.D0, ecutrho = 480.D0, occupations = 'smearing' smearing ='mp', degauss = 0.03, nspin = 2, starting_magnetization(1)= 0.01, london=.true., / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 0.000000000 0.000000000 0.000000000 C 0.000000000 1.419079061 0.000000000 C 0.000000000 0.000000000 3.151220498 C 1.228958518 0.709539531 3.151220498 K_POINTS {automatic} 10 10 5 1 1 1 Many Thanks Masoud Nahali SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/92edd179/attachment-0001.htm From pnyawere at gmail.com Thu Aug 19 14:43:09 2010 From: pnyawere at gmail.com (Phillip Nyawere) Date: Thu, 19 Aug 2010 14:43:09 +0200 Subject: [Pw_forum] Band Structure of Graphite In-Reply-To: References: Message-ID: You have not asked any question. Could you please ask the question. On Thu, Aug 19, 2010 at 2:19 PM, Masoud Nahali wrote: > Dear Quantum Espresso Users > > I take a wrong band from the input which is placed below. > I have selected 4 essential points in the K_POINTS {crystal} section, which > are P (0.33333,0.33333,0.0) , Q(0.0,0.5,0.0) , Gamma (0.0,0.0,0.0) , and > again > P (0.33333,0.33333,0.0) to plot the band-structure and compare it with > PRB,4,8,2441,1971. The distance between every two essential points is > divided to 50 parts > I would appreciate your help. > > Band input: > > &CONTROL > calculation = "bands", > pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", > outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", > prefix='bulk' > / > &SYSTEM > ibrav = 4, > a = 2.457917036, > b = 2.457917036, > c = 6.302440996, > cosab = -0.5, > cosac = 1.0, > cosbc = 1.0, > nat = 4, > ntyp = 1, > ecutwfc = 40.D0, > ecutrho = 480.D0, > occupations = 'smearing' > smearing ='mp', > degauss = 0.03, > nspin = 2, > starting_magnetization(1)= 0.01, > london=.true., > / > &ELECTRONS > conv_thr = 1.D-6, > mixing_beta = 0.7D0, > diagonalization = "david", > / > ATOMIC_SPECIES > C 12.0107 C.pbe-rrkjus.UPF > ATOMIC_POSITIONS {angstrom} > C 0.000000000 0.000000000 0.000000000 > C 0.000000000 1.419079061 0.000000000 > C 0.000000000 0.000000000 3.151220498 > C 1.228958518 0.709539531 3.151220498 > K_POINTS {crystal} > 151 > 0.333330 0.333330 0.000000 1 > 0.326663 0.326663 0.000000 2 > 0.319997 0.319997 0.000000 3 > 0.313330 0.313330 0.000000 4 > 0.306664 0.306664 0.000000 5 > 0.299997 0.299997 0.000000 6 > 0.293330 0.293330 0.000000 7 > 0.286664 0.286664 0.000000 8 > 0.279997 0.279997 0.000000 9 > 0.273331 0.273331 0.000000 10 > 0.266664 0.266664 0.000000 11 > 0.259997 0.259997 0.000000 12 > 0.253331 0.253331 0.000000 13 > 0.246664 0.246664 0.000000 14 > 0.239998 0.239998 0.000000 15 > 0.233331 0.233331 0.000000 16 > 0.226664 0.226664 0.000000 17 > 0.219998 0.219998 0.000000 18 > 0.213331 0.213331 0.000000 19 > 0.206665 0.206665 0.000000 20 > 0.199998 0.199998 0.000000 21 > 0.193331 0.193331 0.000000 22 > 0.186665 0.186665 0.000000 23 > 0.179998 0.179998 0.000000 24 > 0.173332 0.173332 0.000000 25 > 0.166665 0.166665 0.000000 26 > 0.159998 0.159998 0.000000 27 > 0.153332 0.153332 0.000000 28 > 0.146665 0.146665 0.000000 29 > 0.139999 0.139999 0.000000 30 > 0.133332 0.133332 0.000000 31 > 0.126665 0.126665 0.000000 32 > 0.119999 0.119999 0.000000 33 > 0.113332 0.113332 0.000000 34 > 0.106666 0.106666 0.000000 35 > 0.099999 0.099999 0.000000 36 > 0.093332 0.093332 0.000000 37 > 0.086666 0.086666 0.000000 38 > 0.079999 0.079999 0.000000 39 > 0.073333 0.073333 0.000000 40 > 0.066666 0.066666 0.000000 41 > 0.059999 0.059999 0.000000 42 > 0.053333 0.053333 0.000000 43 > 0.046666 0.046666 0.000000 44 > 0.040000 0.040000 0.000000 45 > 0.033333 0.033333 0.000000 46 > 0.026666 0.026666 0.000000 47 > 0.020000 0.020000 0.000000 48 > 0.013333 0.013333 0.000000 49 > 0.006667 0.006667 0.000000 50 > 0.000000 0.000000 0.000000 51 > 0.000000 0.010000 0.000000 52 > 0.000000 0.020000 0.000000 53 > 0.000000 0.030000 0.000000 54 > 0.000000 0.040000 0.000000 55 > 0.000000 0.050000 0.000000 56 > 0.000000 0.060000 0.000000 57 > 0.000000 0.070000 0.000000 58 > 0.000000 0.080000 0.000000 59 > 0.000000 0.090000 0.000000 60 > 0.000000 0.100000 0.000000 61 > 0.000000 0.110000 0.000000 62 > 0.000000 0.120000 0.000000 63 > 0.000000 0.130000 0.000000 64 > 0.000000 0.140000 0.000000 65 > 0.000000 0.150000 0.000000 66 > 0.000000 0.160000 0.000000 67 > 0.000000 0.170000 0.000000 68 > 0.000000 0.180000 0.000000 69 > 0.000000 0.190000 0.000000 70 > 0.000000 0.200000 0.000000 71 > 0.000000 0.210000 0.000000 72 > 0.000000 0.220000 0.000000 73 > 0.000000 0.230000 0.000000 74 > 0.000000 0.240000 0.000000 75 > 0.000000 0.250000 0.000000 76 > 0.000000 0.260000 0.000000 77 > 0.000000 0.270000 0.000000 78 > 0.000000 0.280000 0.000000 79 > 0.000000 0.290000 0.000000 80 > 0.000000 0.300000 0.000000 81 > 0.000000 0.310000 0.000000 82 > 0.000000 0.320000 0.000000 83 > 0.000000 0.330000 0.000000 84 > 0.000000 0.340000 0.000000 85 > 0.000000 0.350000 0.000000 86 > 0.000000 0.360000 0.000000 87 > 0.000000 0.370000 0.000000 88 > 0.000000 0.380000 0.000000 89 > 0.000000 0.390000 0.000000 90 > 0.000000 0.400000 0.000000 91 > 0.000000 0.410000 0.000000 92 > 0.000000 0.420000 0.000000 93 > 0.000000 0.430000 0.000000 94 > 0.000000 0.440000 0.000000 95 > 0.000000 0.450000 0.000000 96 > 0.000000 0.460000 0.000000 97 > 0.000000 0.470000 0.000000 98 > 0.000000 0.480000 0.000000 99 > 0.000000 0.490000 0.000000 100 > 0.000000 0.500000 0.000000 101 > 0.006667 0.496667 0.000000 102 > 0.013333 0.493333 0.000000 103 > 0.020000 0.490000 0.000000 104 > 0.026666 0.486666 0.000000 105 > 0.033333 0.483333 0.000000 106 > 0.040000 0.480000 0.000000 107 > 0.046666 0.476666 0.000000 108 > 0.053333 0.473333 0.000000 109 > 0.059999 0.469999 0.000000 110 > 0.066666 0.466666 0.000000 111 > 0.073333 0.463333 0.000000 112 > 0.079999 0.459999 0.000000 113 > 0.086666 0.456666 0.000000 114 > 0.093332 0.453332 0.000000 115 > 0.099999 0.449999 0.000000 116 > 0.106666 0.446666 0.000000 117 > 0.113332 0.443332 0.000000 118 > 0.119999 0.439999 0.000000 119 > 0.126665 0.436665 0.000000 120 > 0.133332 0.433332 0.000000 121 > 0.139999 0.429999 0.000000 122 > 0.146665 0.426665 0.000000 123 > 0.153332 0.423332 0.000000 124 > 0.159998 0.419998 0.000000 125 > 0.166665 0.416665 0.000000 126 > 0.173332 0.413332 0.000000 127 > 0.179998 0.409998 0.000000 128 > 0.186665 0.406665 0.000000 129 > 0.193331 0.403331 0.000000 130 > 0.199998 0.399998 0.000000 131 > 0.206665 0.396665 0.000000 132 > 0.213331 0.393331 0.000000 133 > 0.219998 0.389998 0.000000 134 > 0.226664 0.386664 0.000000 135 > 0.233331 0.383331 0.000000 136 > 0.239998 0.379998 0.000000 137 > 0.246664 0.376664 0.000000 138 > 0.253331 0.373331 0.000000 139 > 0.259997 0.369997 0.000000 140 > 0.266664 0.366664 0.000000 141 > 0.273331 0.363331 0.000000 142 > 0.279997 0.359997 0.000000 143 > 0.286664 0.356664 0.000000 144 > 0.293330 0.353330 0.000000 145 > 0.299997 0.349997 0.000000 146 > 0.306664 0.346664 0.000000 147 > 0.313330 0.343330 0.000000 148 > 0.319997 0.339997 0.000000 149 > 0.326663 0.336663 0.000000 150 > 0.333330 0.333330 0.000000 151 > > scf input: > > &CONTROL > calculation = "scf", > pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", > outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", > prefix='bulk' > / > &SYSTEM > ibrav = 4, > a = 2.457917036, > b = 2.457917036, > c = 6.302440996, > cosab = -0.5, > cosac = 1.0, > cosbc = 1.0, > nat = 4, > ntyp = 1, > ecutwfc = 40.D0, > ecutrho = 480.D0, > occupations = 'smearing' > smearing ='mp', > degauss = 0.03, > nspin = 2, > starting_magnetization(1)= 0.01, > london=.true., > / > &ELECTRONS > conv_thr = 1.D-6, > mixing_beta = 0.7D0, > diagonalization = "david", > / > ATOMIC_SPECIES > C 12.0107 C.pbe-rrkjus.UPF > ATOMIC_POSITIONS {angstrom} > C 0.000000000 0.000000000 0.000000000 > C 0.000000000 1.419079061 0.000000000 > C 0.000000000 0.000000000 3.151220498 > C 1.228958518 0.709539531 3.151220498 > K_POINTS {automatic} > 10 10 5 1 1 1 > > Many Thanks > Masoud Nahali > SUT > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/013846dc/attachment.htm From masoudnahali at live.com Thu Aug 19 15:29:59 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Thu, 19 Aug 2010 17:59:59 +0430 Subject: [Pw_forum] OpenMPI / QE INSTALLATION ISSUES Message-ID: Dear Edmund Formerly I had installed PWscf on CentOS and there was not any main problem. Please be sure that your gfortran works well and note that "--with-tm" option is generally only necessary if the TM headers and libraries are not in default compiler/linker search paths. I have installed the Openmpi without "--with-tm". Did you install proper libraries on your system ? Best Wishes Masoud Nahali SUT > > Hi, > I am in the process of installing Quantum espresso but, am > experiencing issues compiling my OpenMPI. I get the error "configure: > error: could not run a simple Fortran 77 program. Aborting." > > Am using gcc-4.2.2 and OpenMPI-1.4.2 on CentOS-5.4. The configure > instruction isssued appears as below: > ./configure --prefix=/opt/openmpi/1.4.2 --with-tm=/opt/torque/2.5.1 > CC=gcc CXX=g++ F77=gfortran FC=gfortran > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/94509e82/attachment.htm From jperaltac at gmail.com Thu Aug 19 16:17:53 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Thu, 19 Aug 2010 09:17:53 -0500 Subject: [Pw_forum] Intel MPI In-Reply-To: References: <667A27282ACF7941B0F557DAD3491E16EB73F817@rrsmsx504.amr.corp.intel.com> <64A33C92-4F04-4153-84E7-685581F89F86@democritos.it> Message-ID: Hello, On Wed, Aug 18, 2010 at 12:28 PM, Paolo Giannozzi wrote: > > On Aug 18, 2010, at 19:03 , joaquin peralta wrote: > > > We use a surface of Al with 81 atoms in 128 cpus using intelMPI and > > openMPI 1.4 > > but not in the same way! the first job uses 8 pools of 16 processors, > the second > Yes it's true, not the same way. > 1 pool of 128 processors. The first choice seems to be reasonable, > the second > After i recheck my times again, and compare a more realistic run. > isn't, since an enormous amount of time is spent in communications > (look at the > time spent in fft_scatter). > > Is possible know previously how is the best parameter to use with -np, I mean if somebody recommend me a thread about the uses (i don't understand very well the manual yet) of the optimization flags (pool, image, ntg, diag). Thanks in advance Joaquin Peralta > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/742ae77c/attachment-0001.htm From cristian.degliesposti at unibo.it Thu Aug 19 16:45:45 2010 From: cristian.degliesposti at unibo.it (Cristian Degli Esposti Boschi) Date: Thu, 19 Aug 2010 16:45:45 +0200 Subject: [Pw_forum] Additional informations about XSpectra - Peaks at negative energies? In-Reply-To: References: Message-ID: <4C6D4399.10608@unibo.it> Thanks to Matteo Calandra for his answers. Regarding the Fermi level, I have now an additional question based on an example we are dealing with. With a preliminar run of XSpectra I see a Fermi energy of -0.259, so I use this value for ef_r in following calculations. If I include negative energies (say -30 eV, with respect to this one) in the input file then in the resulting spectrum I see a *sharp* peak at about -5 eV. Now, if levels at negative energy should be all occupied, how can it result such an evident absorption peak? Is it related to the "cut_occ_states" option? By default it is .false. What does this mean exactly? Thanks again for your help. Cristian > (1) is the energy range (xemin,xemax) referred to the Fermi energy > > of the preliminar scf calculation? > > No, it is referred to the Fermi level given in input in the xspectra > file (input variable ef_r in the input_xspectra namelist. This means > that if you do not specify the Fermi level then ef_r=0.0 and > they are referred to the energy zero of the preliminary scf run. -- ___________________________________________________ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 2095114 fax ++39 051 2095113 e-mail: cristian.degliesposti -AT- unibo.it web: http://www.df.unibo.it/fismat/theory ___________________________________________________ From masoudnahali at live.com Thu Aug 19 23:24:59 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Fri, 20 Aug 2010 01:54:59 +0430 Subject: [Pw_forum] Band Structure of Graphite Message-ID: Dear Phillip and PWscf Users As I said below, the calculated band structure for graphite is wrong and I could not find the reason to solve the problem. Would you please help me to find the correct band structure. The input files are below. Many Thanks > You have not asked any question. Could you please ask the question. > > On Thu, Aug 19, 2010 at 2:19 PM, Masoud Nahali >wrote: > > > Dear Quantum Espresso Users > > > > I take a wrong band from the input which is placed below. > > I have selected 4 essential points in the K_POINTS {crystal} section, > which > > are P (0.33333,0.33333,0.0) , Q(0.0,0.5,0.0) , Gamma (0.0,0.0,0.0) , and > > again > > P (0.33333,0.33333,0.0) to plot the band-structure and compare it with > > PRB,4,8,2441,1971. The distance between every two essential points is > > divided to 50 parts > > I would appreciate your help. > > > > Band input: > > > > &CONTROL > > calculation = "bands", > > pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", > > outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", > > prefix='bulk' > > / > > &SYSTEM > > ibrav = 4, > > a = 2.457917036, > > b = 2.457917036, > > c = 6.302440996, > > cosab = -0.5, > > cosac = 1.0, > > cosbc = 1.0, > > nat = 4, > > ntyp = 1, > > ecutwfc = 40.D0, > > ecutrho = 480.D0, > > occupations = 'smearing' > > smearing ='mp', > > degauss = 0.03, > > nspin = 2, > > starting_magnetization(1)= 0.01, > > london=.true., > > / > > &ELECTRONS > > conv_thr = 1.D-6, > > mixing_beta = 0.7D0, > > diagonalization = "david", > > / > > ATOMIC_SPECIES > > C 12.0107 C.pbe-rrkjus.UPF > > ATOMIC_POSITIONS {angstrom} > > C 0.000000000 0.000000000 0.000000000 > > C 0.000000000 1.419079061 0.000000000 > > C 0.000000000 0.000000000 3.151220498 > > C 1.228958518 0.709539531 3.151220498 > > K_POINTS {crystal} > > 151 > > 0.333330 0.333330 0.000000 1 > > 0.326663 0.326663 0.000000 2 > > 0.319997 0.319997 0.000000 3 > > 0.313330 0.313330 0.000000 4 > > 0.306664 0.306664 0.000000 5 > > 0.299997 0.299997 0.000000 6 > > 0.293330 0.293330 0.000000 7 > > 0.286664 0.286664 0.000000 8 > > 0.279997 0.279997 0.000000 9 > > 0.273331 0.273331 0.000000 10 > > 0.266664 0.266664 0.000000 11 > > 0.259997 0.259997 0.000000 12 > > 0.253331 0.253331 0.000000 13 > > 0.246664 0.246664 0.000000 14 > > 0.239998 0.239998 0.000000 15 > > 0.233331 0.233331 0.000000 16 > > 0.226664 0.226664 0.000000 17 > > 0.219998 0.219998 0.000000 18 > > 0.213331 0.213331 0.000000 19 > > 0.206665 0.206665 0.000000 20 > > 0.199998 0.199998 0.000000 21 > > 0.193331 0.193331 0.000000 22 > > 0.186665 0.186665 0.000000 23 > > 0.179998 0.179998 0.000000 24 > > 0.173332 0.173332 0.000000 25 > > 0.166665 0.166665 0.000000 26 > > 0.159998 0.159998 0.000000 27 > > 0.153332 0.153332 0.000000 28 > > 0.146665 0.146665 0.000000 29 > > 0.139999 0.139999 0.000000 30 > > 0.133332 0.133332 0.000000 31 > > 0.126665 0.126665 0.000000 32 > > 0.119999 0.119999 0.000000 33 > > 0.113332 0.113332 0.000000 34 > > 0.106666 0.106666 0.000000 35 > > 0.099999 0.099999 0.000000 36 > > 0.093332 0.093332 0.000000 37 > > 0.086666 0.086666 0.000000 38 > > 0.079999 0.079999 0.000000 39 > > 0.073333 0.073333 0.000000 40 > > 0.066666 0.066666 0.000000 41 > > 0.059999 0.059999 0.000000 42 > > 0.053333 0.053333 0.000000 43 > > 0.046666 0.046666 0.000000 44 > > 0.040000 0.040000 0.000000 45 > > 0.033333 0.033333 0.000000 46 > > 0.026666 0.026666 0.000000 47 > > 0.020000 0.020000 0.000000 48 > > 0.013333 0.013333 0.000000 49 > > 0.006667 0.006667 0.000000 50 > > 0.000000 0.000000 0.000000 51 > > 0.000000 0.010000 0.000000 52 > > 0.000000 0.020000 0.000000 53 > > 0.000000 0.030000 0.000000 54 > > 0.000000 0.040000 0.000000 55 > > 0.000000 0.050000 0.000000 56 > > 0.000000 0.060000 0.000000 57 > > 0.000000 0.070000 0.000000 58 > > 0.000000 0.080000 0.000000 59 > > 0.000000 0.090000 0.000000 60 > > 0.000000 0.100000 0.000000 61 > > 0.000000 0.110000 0.000000 62 > > 0.000000 0.120000 0.000000 63 > > 0.000000 0.130000 0.000000 64 > > 0.000000 0.140000 0.000000 65 > > 0.000000 0.150000 0.000000 66 > > 0.000000 0.160000 0.000000 67 > > 0.000000 0.170000 0.000000 68 > > 0.000000 0.180000 0.000000 69 > > 0.000000 0.190000 0.000000 70 > > 0.000000 0.200000 0.000000 71 > > 0.000000 0.210000 0.000000 72 > > 0.000000 0.220000 0.000000 73 > > 0.000000 0.230000 0.000000 74 > > 0.000000 0.240000 0.000000 75 > > 0.000000 0.250000 0.000000 76 > > 0.000000 0.260000 0.000000 77 > > 0.000000 0.270000 0.000000 78 > > 0.000000 0.280000 0.000000 79 > > 0.000000 0.290000 0.000000 80 > > 0.000000 0.300000 0.000000 81 > > 0.000000 0.310000 0.000000 82 > > 0.000000 0.320000 0.000000 83 > > 0.000000 0.330000 0.000000 84 > > 0.000000 0.340000 0.000000 85 > > 0.000000 0.350000 0.000000 86 > > 0.000000 0.360000 0.000000 87 > > 0.000000 0.370000 0.000000 88 > > 0.000000 0.380000 0.000000 89 > > 0.000000 0.390000 0.000000 90 > > 0.000000 0.400000 0.000000 91 > > 0.000000 0.410000 0.000000 92 > > 0.000000 0.420000 0.000000 93 > > 0.000000 0.430000 0.000000 94 > > 0.000000 0.440000 0.000000 95 > > 0.000000 0.450000 0.000000 96 > > 0.000000 0.460000 0.000000 97 > > 0.000000 0.470000 0.000000 98 > > 0.000000 0.480000 0.000000 99 > > 0.000000 0.490000 0.000000 100 > > 0.000000 0.500000 0.000000 101 > > 0.006667 0.496667 0.000000 102 > > 0.013333 0.493333 0.000000 103 > > 0.020000 0.490000 0.000000 104 > > 0.026666 0.486666 0.000000 105 > > 0.033333 0.483333 0.000000 106 > > 0.040000 0.480000 0.000000 107 > > 0.046666 0.476666 0.000000 108 > > 0.053333 0.473333 0.000000 109 > > 0.059999 0.469999 0.000000 110 > > 0.066666 0.466666 0.000000 111 > > 0.073333 0.463333 0.000000 112 > > 0.079999 0.459999 0.000000 113 > > 0.086666 0.456666 0.000000 114 > > 0.093332 0.453332 0.000000 115 > > 0.099999 0.449999 0.000000 116 > > 0.106666 0.446666 0.000000 117 > > 0.113332 0.443332 0.000000 118 > > 0.119999 0.439999 0.000000 119 > > 0.126665 0.436665 0.000000 120 > > 0.133332 0.433332 0.000000 121 > > 0.139999 0.429999 0.000000 122 > > 0.146665 0.426665 0.000000 123 > > 0.153332 0.423332 0.000000 124 > > 0.159998 0.419998 0.000000 125 > > 0.166665 0.416665 0.000000 126 > > 0.173332 0.413332 0.000000 127 > > 0.179998 0.409998 0.000000 128 > > 0.186665 0.406665 0.000000 129 > > 0.193331 0.403331 0.000000 130 > > 0.199998 0.399998 0.000000 131 > > 0.206665 0.396665 0.000000 132 > > 0.213331 0.393331 0.000000 133 > > 0.219998 0.389998 0.000000 134 > > 0.226664 0.386664 0.000000 135 > > 0.233331 0.383331 0.000000 136 > > 0.239998 0.379998 0.000000 137 > > 0.246664 0.376664 0.000000 138 > > 0.253331 0.373331 0.000000 139 > > 0.259997 0.369997 0.000000 140 > > 0.266664 0.366664 0.000000 141 > > 0.273331 0.363331 0.000000 142 > > 0.279997 0.359997 0.000000 143 > > 0.286664 0.356664 0.000000 144 > > 0.293330 0.353330 0.000000 145 > > 0.299997 0.349997 0.000000 146 > > 0.306664 0.346664 0.000000 147 > > 0.313330 0.343330 0.000000 148 > > 0.319997 0.339997 0.000000 149 > > 0.326663 0.336663 0.000000 150 > > 0.333330 0.333330 0.000000 151 > > > > scf input: > > > > &CONTROL > > calculation = "scf", > > pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", > > outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", > > prefix='bulk' > > / > > &SYSTEM > > ibrav = 4, > > a = 2.457917036, > > b = 2.457917036, > > c = 6.302440996, > > cosab = -0.5, > > cosac = 1.0, > > cosbc = 1.0, > > nat = 4, > > ntyp = 1, > > ecutwfc = 40.D0, > > ecutrho = 480.D0, > > occupations = 'smearing' > > smearing ='mp', > > degauss = 0.03, > > nspin = 2, > > starting_magnetization(1)= 0.01, > > london=.true., > > / > > &ELECTRONS > > conv_thr = 1.D-6, > > mixing_beta = 0.7D0, > > diagonalization = "david", > > / > > ATOMIC_SPECIES > > C 12.0107 C.pbe-rrkjus.UPF > > ATOMIC_POSITIONS {angstrom} > > C 0.000000000 0.000000000 0.000000000 > > C 0.000000000 1.419079061 0.000000000 > > C 0.000000000 0.000000000 3.151220498 > > C 1.228958518 0.709539531 3.151220498 > > K_POINTS {automatic} > > 10 10 5 1 1 1 > > > Best Wishes Masoud Nahali SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/c978b197/attachment.htm From hsuhan at umn.edu Thu Aug 19 23:13:42 2010 From: hsuhan at umn.edu (Han Hsu) Date: Thu, 19 Aug 2010 16:13:42 -0500 Subject: [Pw_forum] epitaxial thin file, dofree, and target pressure Message-ID: Dear PWscf developers and users, I am currently studying an epitaxial thin-film system. I would like to find the optimized the structure with the lattice parameters a and b being constrained, namely, finding the optimized lattice parameter c (and the internal structure). I am aware that this procedure can be done manually. But that would cost lots of CPU hours. I am considering using cell_dofree, and I am wondering how this option works. Suppose I put cell_dofree= 'z' under the namelist &CELL. How should I specify the target pressure? For a thin film with constrained a, b and optimized c, the stress tensor should look like sigma_xx = sigma_yy = a non-vanishing value. sigma_xy = sigma_yx = also a non-vanishing value sigma_zz = sigma_xz = sigma_yz = 0 But when specifying press= 0, I think (maybe I am wrong) the program is searching for a structure with sigma_ij=0, i,j=x,y,z. How should I specify the target pressure (stress tensor) if I perform vc-relax with dofree= 'z'? Thank you in advance for your response and hint. Han -- ************************************************************************* Han Hsu, Ph.D. Postdoctoral Associate Department of Chemical Engineering & Materials Science University of Minnesota http://www.cems.umn.edu/~hsuhan ************************************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/129d3562/attachment-0001.htm From jiachen at princeton.edu Fri Aug 20 04:29:19 2010 From: jiachen at princeton.edu (jia chen) Date: Thu, 19 Aug 2010 22:29:19 -0400 Subject: [Pw_forum] question about pseudopotential generation by ld1.x Message-ID: Dear All, I am trying to generate a pseudopotential by ld1.x code in espresso. I have two questions about this process. First, in a example to generate Pt pseudopotential in atomic_doc, the configuration of pseudo is specified as following 7 5D 3 2 4.00 0.00 2.10 2.40 1.50 5D 3 2 0.00 -0.20 2.10 2.40 1.50 5D 3 2 4.00 0.00 2.10 2.40 2.50 5D 3 2 0.00 -0.20 2.10 2.40 2.50 6P 2 1 0.00 -0.00 3.30 3.30 0.50 6P 2 1 0.00 -0.00 3.40 3.40 1.50 6S 1 0 2.00 0.00 2.60 2.60 0.50 I don't know why, for example, 5D orbitals need four lines? I am confused because I think I can put quantum numbers, occupation and match radius in one line.... Moreover, what does the last number (1.50, 2.50...) represent? Secondly, after plotting logarithmic derivatives, I found some 'sparks', both in atomic and pseudo wave functions. I would like to know if this is a sign of trouble? For atomic wave functions, I have a 'spark' in deep place (negative energy), and for pseudo wave function, I have a 'spark' at energy 0. I appreciate any help and thank you in advance. Best Wishes jia -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 From mayankaditya at gmail.com Fri Aug 20 07:40:56 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Fri, 20 Aug 2010 11:10:56 +0530 Subject: [Pw_forum] parallel machine run Message-ID: Dear PWSCf user I want to run my scf nad phonon calculation on parallel machine. I have installed the code (4.2 vesrion) on parrale machine. In the ph.x process it shows lot of error, in the error file it have message like Warning: Permanently added 'ajeya096.compunet.barc.in' (RSA) to the list of known hosts. forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 0000000000463466 verify_tmpdir_ 1804 input.f90 pw.x 000000000045FDD1 iosys_ 1573 input.f90 pw.x 0000000000403BA9 MAIN__ 50 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000A5F3A6 Unknown Unknown Unknown pw.x 0000000000A5E5A2 Unknown Unknown Unknown pw.x 0000000000A0D1D2 Unknown Unknown Unknown pw.x 00000000009C023E Unknown Unknown Unknown pw.x 00000000009BF85A Unknown Unknown Unknown pw.x 00000000009BD9EF Unknown Unknown Unknown pw.x 000000000066743F io_files_mp_check 278 io_files.f90 pw.x 00000000006F5DF2 xml_io_base_mp_cr 87 xml_io_base.f90 pw.x 0000000000468333 io_rho_xml_mp_wri 53 io_rho_xml.f90 pw.x 0000000000448588 electrons_ 380 electrons.f90 pw.x 0000000000403C58 MAIN__ 92 pwscf.f90 pw.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown pw.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003E5BC1D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000055A5A3 io_rho_xml_mp_wri 53 io_rho_xml.f90 ph.x 0000000000405744 Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 000000399501D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000042B8C7 ph_restart_mp_ph_ 91 ph_restart.f90 ph.x 0000000000420C9D init_representati 160 init_representations.f90 ph.x 0000000000406BEF Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000042B8C7 ph_restart_mp_ph_ 91 ph_restart.f90 ph.x 0000000000420C9D init_representati 160 init_representations.f90 ph.x 0000000000406BEF Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 00000037D761D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source ph.x 0000000000A92526 Unknown Unknown Unknown ph.x 0000000000A91722 Unknown Unknown Unknown ph.x 0000000000A4036A Unknown Unknown Unknown ph.x 00000000009F33D6 Unknown Unknown Unknown ph.x 00000000009F29F2 Unknown Unknown Unknown ph.x 00000000009F0B87 Unknown Unknown Unknown ph.x 00000000006F7D93 io_files_mp_check 278 io_files.f90 ph.x 00000000007539A2 xml_io_base_mp_cr 87 xml_io_base.f90 ph.x 000000000042B8C7 ph_restart_mp_ph_ 91 ph_restart.f90 ph.x 0000000000420C9D init_representati 160 init_representations.f90 ph.x 0000000000406BEF Unknown Unknown Unknown ph.x 0000000000403B79 MAIN__ 80 phonon.f90 ph.x 0000000000403AE2 Unknown Unknown Unknown libc.so.6 0000003D1901D8A4 Unknown Unknown Unknown ph.x 0000000000403A29 Unknown Unknown Unknown 2 2 and in othre example the ph.out file have error %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from create_directory: : error # 30 /home/usr031/mayankg/tmp1/_ph0zro.phsave non existent or non writable %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... please suggest me.. thanks -- Mayank kumar gupta Contact No- 9869834437 8097400037 8080458227 From kazempoor2000 at yahoo.com Fri Aug 20 08:58:58 2010 From: kazempoor2000 at yahoo.com (ali kazempour) Date: Thu, 19 Aug 2010 23:58:58 -0700 (PDT) Subject: [Pw_forum] band structure to dos Message-ID: <663067.25247.qm@web114402.mail.gq1.yahoo.com> Dear All ? I am working with SAX code that compute quasiparticle band structure with espresso input file. But it doesn't give quasiparticle dos. Can anyone help me how can I write a program to obtain quasiparticle dos from quasiparticle band structure in calculated mesh?( which information is nedeed? ? Best regards Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/db7ff8cd/attachment.htm From matteo.calandra at impmc.jussieu.fr Fri Aug 20 09:43:33 2010 From: matteo.calandra at impmc.jussieu.fr (Matteo Calandra) Date: Fri, 20 Aug 2010 09:43:33 +0200 Subject: [Pw_forum] Additional informations about XSpectra - Peaks, at negative energies? Message-ID: <4C6E3225.6010306@impmc.jussieu.fr> Dear Christian, indeed it is related to the cut_occ_states option. If this option is false you also see the occupied states at negative energies. This is very useful in many case. If now you want to cut the occupied states, simply rerun xspectra using the cut_occ_states=.true. option and the spectrum will be smoothly cut out at the e_f you have specified. Note also that you don't need to perform again the full lanczos process but only to replot the curve, namely use the option xonly_plot=.true., in the namelist &input_xspectra provided you have kept the .sav file with all the informations on the previously performed lanczos process, namely the a and b coefficients. If you give a look at the diamond example in the examples/XSpectra_examples of the distribution then you will find all the informations you need. Finally, if the cut_occ_states option takes too much time then there are other parameters to tune that can drastically reduce the time needed. To understand how cut_occ_states works you can look at Phys. Rev. B 54, 7334?7349 (1996) sections III A and III b. However I suggest you do not touch the parameters related to cut_occ_states unless you know what you do. All the best, M. -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra From giannozz at democritos.it Fri Aug 20 10:44:12 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Fri, 20 Aug 2010 10:44:12 +0200 Subject: [Pw_forum] parallel machine run In-Reply-To: References: Message-ID: <201008201044.12195.giannozz@democritos.it> On Friday 20 August 2010 07:40, mayank gupta wrote: > please suggest me.. please post your problem in a way that can be understood without a deep exegesis[*]. You have posted 2**n copies of two different error messages, referring to two different executables. Anyway, the only relevant message is likely this one: > /home/usr031/mayankg/tmp1/_ph0zro.phsave non existent or non writable and it is as clear as it can be Paolo [*] analysis and interpretation of a literary text -- Paolo Giannozzi, Democritos and Udine University From ochienged at gmail.com Fri Aug 20 11:59:21 2010 From: ochienged at gmail.com (Edmund Ochieng) Date: Fri, 20 Aug 2010 12:59:21 +0300 Subject: [Pw_forum] OpenMPI / QE INSTALLATION ISSUES Message-ID: Hello, First, I shall start by thanking Masoud for responding. However, I'd like to mention that the ommission of the "--with-tm" option does not affect the compilation. This is based on two reasons: 1) The Intel compilers installed with the option included 2) I've tried running the configure command excluding the option and all that appears is the same error which is as shown below: *** Fortran 77 compiler checking whether we are using the GNU Fortran 77 compiler... yes checking whether gfortran accepts -g... yes checking if Fortran 77 compiler works... no ********************************************************************** * It appears that your Fortran 77 compiler is unable to produce working * executables. A simple test application failed to properly * execute. Note that this is likely not a problem with Open MPI, * but a problem with the local compiler installation. More * information (including exactly what command was given to the * compiler and what error resulted when the command was executed) is * available in the config.log file in this directory. ********************************************************************** configure: error: Could not run a simple Fortran 77 program. Aborting. The machine on which am carrying out the installation is a Sun Fire X4140 which is 64-bit and has two six-core AMD processors. All attempts to assist are greatly appreciated. -- Regards, EDMUND OCHIENG'. MOI UNIVERSITY From giannozz at democritos.it Fri Aug 20 12:05:52 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Fri, 20 Aug 2010 12:05:52 +0200 Subject: [Pw_forum] OpenMPI / QE INSTALLATION ISSUES In-Reply-To: References: Message-ID: <201008201205.52531.giannozz@democritos.it> On Friday 20 August 2010 11:59, Edmund Ochieng wrote: > checking if Fortran 77 compiler works... no if configure says that your fortran 77 compiler doesn't work, it doesn't. This is a a problem of your software, not of quantum espresso p. -- Paolo Giannozzi, Democritos and Udine University From giannozz at democritos.it Fri Aug 20 12:07:40 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Fri, 20 Aug 2010 12:07:40 +0200 Subject: [Pw_forum] question about pseudopotential generation by ld1.x In-Reply-To: References: Message-ID: <201008201207.40105.giannozz@democritos.it> On Friday 20 August 2010 04:29, jia chen wrote: > I don't know why, for example, 5D orbitals need four lines? two D states to be pseudized, a bound state with 4.00 electrons and an empty unbound state, with j=3/2 (1.5) and j=5/2 (2.50), due to spin-orbit nteractions (notice rel=2 in the namelist). The file INPUT_LD1.* contains a rather detailed description of the input. > Secondly, after plotting logarithmic derivatives, I found some > 'sparks', both in atomic and pseudo wave functions. I would like to > know if this is a sign of trouble? For atomic wave functions, I have > a 'spark' in deep place (negative energy), and for pseudo wave > function, I have a 'spark' at energy 0. spikes are normal features of the logarithmic derivatives. What is not normal is to have different spikes for the pseudopotential and for the all-electron potential, in the region of energies that is relevant for valence states. Paolo -- Paolo Giannozzi, Democritos and Udine University From almartinotto at gmail.com Fri Aug 20 16:28:29 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Fri, 20 Aug 2010 11:28:29 -0300 Subject: [Pw_forum] vc-relax - Convergence Problems Message-ID: Dear all, I'm trying to make a vc-relax optimization of a structure with vacancies, but I'm having some problems for convergence. I have a problem with forces convergence. Below the input file as are the force and stress results. Someone would have some suggestion to solve this problem? Thanks! Best regards, Andr? Luis Martinotto Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil /------------------------------------- input file ---------------------------------------/ &CONTROL title = CoSb3 , calculation = 'relax', restart_mode = 'restart', wf_collect = .true. , outdir = '/dados/almartin/est2_a' , wfcdir = '/dados/almartin/est2_a' , pseudo_dir = '/home/u/almartin/cosb3/pseudo' , prefix = 'est1' , etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0D-3 , tstress = .true. , tprnfor = .true. / &SYSTEM ibrav = 1, A = 8.5012 , nat = 32, ntyp = 2, ecutwfc = 30. , ecutrho = 300 , input_dft = 'PBE' , occupations = 'smearing' , degauss = 0.01 , smearing = 'marzari-vanderbilt' , / &ELECTRONS conv_thr = 1.0D-9 , startingpot = 'atomic' , startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.7D0 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , ion_positions = 'default' , / &CELL cell_dynamics = 'bfgs' , press = 0.D0 , press_conv_thr = 0.2D0 , cell_factor = 1.5D0 , / ATOMIC_SPECIES Co 58.93300 Co.pbe-nd-rrkjus.UPF Sb 121.76000 Sb.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal Co 0.25 0.25 0.25 1 1 1 Co 0.75 0.75 0.25 1 1 1 Co 0.75 0.25 0.75 1 1 1 Co 0.25 0.75 0.75 1 1 1 Co 0.75 0.75 0.75 1 1 1 Co 0.25 0.25 0.75 1 1 1 Co 0.25 0.75 0.25 1 1 1 Co 0.75 0.25 0.25 1 1 1 Sb 0 0.6646 0.8421 1 1 1 Sb 0 0.3354 0.8421 1 1 1 Sb 0 0.6646 0.1579 1 1 1 Sb 0 0.3354 0.1579 1 1 1 Sb 0.8421 0 0.6646 1 1 1 Sb 0.6646 0.8421 0 1 1 1 Sb 0.8421 0 0.3354 1 1 1 Sb 0.3354 0.8421 0 1 1 1 Sb 0.1579 0 0.6646 1 1 1 Sb 0.6646 0.1579 0 1 1 1 Sb 0.1579 0 0.3354 1 1 1 Sb 0. 0. 0. 0 0 0 Sb 0.5 0.1646 0.3421 1 1 1 Sb 0.5 0.8354 0.3421 1 1 1 Sb 0.5 0.1646 0.6579 1 1 1 Sb 0.5 0.8354 0.6579 1 1 1 Sb 0.3421 0.5 0.1646 1 1 1 Sb 0.1646 0.3421 0.5 1 1 1 Sb 0.3421 0.5 0.8354 1 1 1 Sb 0.8354 0.3421 0.5 1 1 1 Sb 0.6579 0.5 0.1646 1 1 1 Sb 0.1646 0.6579 0.5 1 1 1 Sb 0.6579 0.5 0.8354 1 1 1 Sb 0.5 0.5 0.5 0 0 0 K_POINTS automatic 8 8 8 0 0 0 /------------------------------------- stress results --------------------------------------/ entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.77 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 9.48 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 11.91 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 4.78 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -6.89 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -2.65 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.31 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 5.44 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.47 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -2.82 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.30 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.08 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.71 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.11 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.70 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.16 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.77 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.30 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.45 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.23 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.56 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.39 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.24 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.92 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.18 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.16 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.82 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.35 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.75 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.30 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.03 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.37 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.72 /------------------------------------- force results --------------------------------------/ Total force = 0.072779 Total SCF correction = 0.000066 Total force = 0.053372 Total SCF correction = 0.000053 Total force = 0.044120 Total SCF correction = 0.000023 Total force = 0.045980 Total SCF correction = 0.000024 Total force = 0.049875 Total SCF correction = 0.000027 Total force = 0.043061 Total SCF correction = 0.000055 Total force = 0.033627 Total SCF correction = 0.000027 Total force = 0.024939 Total SCF correction = 0.000032 Total force = 0.022018 Total SCF correction = 0.000009 Total force = 0.015573 Total SCF correction = 0.000049 Total force = 0.013346 Total SCF correction = 0.000039 Total force = 0.010870 Total SCF correction = 0.000017 Total force = 0.010344 Total SCF correction = 0.000031 Total force = 0.016943 Total SCF correction = 0.000021 Total force = 0.015429 Total SCF correction = 0.000031 Total force = 0.013450 Total SCF correction = 0.000013 Total force = 0.015799 Total SCF correction = 0.000010 Total force = 0.023243 Total SCF correction = 0.000032 Total force = 0.028594 Total SCF correction = 0.000015 Total force = 0.038065 Total SCF correction = 0.000030 Total force = 0.044262 Total SCF correction = 0.000073 Total force = 0.048789 Total SCF correction = 0.000054 Total force = 0.053071 Total SCF correction = 0.000047 Total force = 0.057755 Total SCF correction = 0.000030 Total force = 0.061205 Total SCF correction = 0.000057 Total force = 0.063732 Total SCF correction = 0.000055 Total force = 0.065333 Total SCF correction = 0.000069 Total force = 0.067697 Total SCF correction = 0.000029 Total force = 0.071297 Total SCF correction = 0.000042 Total force = 0.075401 Total SCF correction = 0.000020 Total force = 0.080403 Total SCF correction = 0.000064 Total force = 0.086012 Total SCF correction = 0.000030 Total force = 0.091511 Total SCF correction = 0.000033 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/cd357206/attachment-0001.htm From degironc at sissa.it Fri Aug 20 17:17:15 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Fri, 20 Aug 2010 17:17:15 +0200 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: References: Message-ID: <4C6E9C7B.7060008@sissa.it> you ARE NOT making a vc-relaxation unless you specify calculation='vc-relax' stefano Andre Martinotto wrote: > Dear all, > > I'm trying to make a vc-relax optimization of a structure with vacancies, > but I'm having some problems for convergence. I have a problem with forces > convergence. Below the input file as are the force and stress results. > > Someone would have some suggestion to solve this problem? > > Thanks! > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > /------------------------------------- input file > ---------------------------------------/ > &CONTROL > title = CoSb3 , > calculation = 'relax', > restart_mode = 'restart', > wf_collect = .true. , > outdir = '/dados/almartin/est2_a' , > wfcdir = '/dados/almartin/est2_a' , > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > prefix = 'est1' , > etot_conv_thr = 1.0D-4 , > forc_conv_thr = 1.0D-3 , > tstress = .true. , > tprnfor = .true. > / > &SYSTEM > ibrav = 1, > A = 8.5012 , > nat = 32, > ntyp = 2, > ecutwfc = 30. , > ecutrho = 300 , > input_dft = 'PBE' , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > / > &ELECTRONS > conv_thr = 1.0D-9 , > startingpot = 'atomic' , > startingwfc = 'atomic' , > mixing_mode = 'plain' , > mixing_beta = 0.7D0 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > ion_positions = 'default' , > / > &CELL > cell_dynamics = 'bfgs' , > press = 0.D0 , > press_conv_thr = 0.2D0 , > cell_factor = 1.5D0 , > / > ATOMIC_SPECIES > Co 58.93300 Co.pbe-nd-rrkjus.UPF > Sb 121.76000 Sb.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > Co 0.25 0.25 0.25 1 1 1 > Co 0.75 0.75 0.25 1 1 1 > Co 0.75 0.25 0.75 1 1 1 > Co 0.25 0.75 0.75 1 1 1 > Co 0.75 0.75 0.75 1 1 1 > Co 0.25 0.25 0.75 1 1 1 > Co 0.25 0.75 0.25 1 1 1 > Co 0.75 0.25 0.25 1 1 1 > Sb 0 0.6646 0.8421 1 1 1 > Sb 0 0.3354 0.8421 1 1 1 > Sb 0 0.6646 0.1579 1 1 1 > Sb 0 0.3354 0.1579 1 1 1 > Sb 0.8421 0 0.6646 1 1 1 > Sb 0.6646 0.8421 0 1 1 1 > Sb 0.8421 0 0.3354 1 1 1 > Sb 0.3354 0.8421 0 1 1 1 > Sb 0.1579 0 0.6646 1 1 1 > Sb 0.6646 0.1579 0 1 1 1 > Sb 0.1579 0 0.3354 1 1 1 > Sb 0. 0. 0. 0 0 0 > Sb 0.5 0.1646 0.3421 1 1 1 > Sb 0.5 0.8354 0.3421 1 1 1 > Sb 0.5 0.1646 0.6579 1 1 1 > Sb 0.5 0.8354 0.6579 1 1 1 > Sb 0.3421 0.5 0.1646 1 1 1 > Sb 0.1646 0.3421 0.5 1 1 1 > Sb 0.3421 0.5 0.8354 1 1 1 > Sb 0.8354 0.3421 0.5 1 1 1 > Sb 0.6579 0.5 0.1646 1 1 1 > Sb 0.1646 0.6579 0.5 1 1 1 > Sb 0.6579 0.5 0.8354 1 1 1 > Sb 0.5 0.5 0.5 0 0 0 > K_POINTS automatic > 8 8 8 0 0 0 > > /------------------------------------- stress results > --------------------------------------/ > > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.77 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 9.48 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 11.91 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 4.78 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -6.89 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -2.65 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.31 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 5.44 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.47 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -2.82 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.30 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.08 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.71 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.11 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.70 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.16 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.77 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.30 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.45 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.23 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.56 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.39 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.24 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.92 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.18 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.16 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.82 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.35 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.75 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.30 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.03 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.37 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.72 > > /------------------------------------- force results > --------------------------------------/ > > Total force = 0.072779 Total SCF correction = 0.000066 > Total force = 0.053372 Total SCF correction = 0.000053 > Total force = 0.044120 Total SCF correction = 0.000023 > Total force = 0.045980 Total SCF correction = 0.000024 > Total force = 0.049875 Total SCF correction = 0.000027 > Total force = 0.043061 Total SCF correction = 0.000055 > Total force = 0.033627 Total SCF correction = 0.000027 > Total force = 0.024939 Total SCF correction = 0.000032 > Total force = 0.022018 Total SCF correction = 0.000009 > Total force = 0.015573 Total SCF correction = 0.000049 > Total force = 0.013346 Total SCF correction = 0.000039 > Total force = 0.010870 Total SCF correction = 0.000017 > Total force = 0.010344 Total SCF correction = 0.000031 > Total force = 0.016943 Total SCF correction = 0.000021 > Total force = 0.015429 Total SCF correction = 0.000031 > Total force = 0.013450 Total SCF correction = 0.000013 > Total force = 0.015799 Total SCF correction = 0.000010 > Total force = 0.023243 Total SCF correction = 0.000032 > Total force = 0.028594 Total SCF correction = 0.000015 > Total force = 0.038065 Total SCF correction = 0.000030 > Total force = 0.044262 Total SCF correction = 0.000073 > Total force = 0.048789 Total SCF correction = 0.000054 > Total force = 0.053071 Total SCF correction = 0.000047 > Total force = 0.057755 Total SCF correction = 0.000030 > Total force = 0.061205 Total SCF correction = 0.000057 > Total force = 0.063732 Total SCF correction = 0.000055 > Total force = 0.065333 Total SCF correction = 0.000069 > Total force = 0.067697 Total SCF correction = 0.000029 > Total force = 0.071297 Total SCF correction = 0.000042 > Total force = 0.075401 Total SCF correction = 0.000020 > Total force = 0.080403 Total SCF correction = 0.000064 > Total force = 0.086012 Total SCF correction = 0.000030 > Total force = 0.091511 Total SCF correction = 0.000033 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From almartinotto at gmail.com Fri Aug 20 19:47:18 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Fri, 20 Aug 2010 14:47:18 -0300 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: <4C6E9C7B.7060008@sissa.it> References: <4C6E9C7B.7060008@sissa.it> Message-ID: Dear Stefano, Sorry. I sent the wrong input file. The outputs correspond to the file below. Best regards, Andr? Luis Martinotto Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil &CONTROL title = CoSb3 , calculation = 'vc-relax', restart_mode = 'restart', wf_collect = .true. , outdir = '/dados/almartin/est2_a' , wfcdir = '/dados/almartin/est2_a' , pseudo_dir = '/home/u/almartin/cosb3/pseudo' , prefix = 'est1' , etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0D-3 , tstress = .true. , tprnfor = .true. / &SYSTEM ibrav = 1, A = 8.5012 , nat = 32, ntyp = 2, ecutwfc = 30. , ecutrho = 300 , input_dft = 'PBE' , occupations = 'smearing' , degauss = 0.01 , smearing = 'marzari-vanderbilt' , / &ELECTRONS conv_thr = 1.0D-9 , startingpot = 'atomic' , startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.7D0 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , ion_positions = 'default' , / &CELL cell_dynamics = 'bfgs' , press = 0.D0 , press_conv_thr = 0.2D0 , cell_factor = 1.5D0 , / ATOMIC_SPECIES Co 58.93300 Co.pbe-nd-rrkjus.UPF Sb 121.76000 Sb.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal Co 0.25 0.25 0.25 1 1 1 Co 0.75 0.75 0.25 1 1 1 Co 0.75 0.25 0.75 1 1 1 Co 0.25 0.75 0.75 1 1 1 Co 0.75 0.75 0.75 1 1 1 Co 0.25 0.25 0.75 1 1 1 Co 0.25 0.75 0.25 1 1 1 Co 0.75 0.25 0.25 1 1 1 Sb 0 0.6646 0.8421 1 1 1 Sb 0 0.3354 0.8421 1 1 1 Sb 0 0.6646 0.1579 1 1 1 Sb 0 0.3354 0.1579 1 1 1 Sb 0.8421 0 0.6646 1 1 1 Sb 0.6646 0.8421 0 1 1 1 Sb 0.8421 0 0.3354 1 1 1 Sb 0.3354 0.8421 0 1 1 1 Sb 0.1579 0 0.6646 1 1 1 Sb 0.6646 0.1579 0 1 1 1 Sb 0.1579 0 0.3354 1 1 1 Sb 0. 0. 0. 0 0 0 Sb 0.5 0.1646 0.3421 1 1 1 Sb 0.5 0.8354 0.3421 1 1 1 Sb 0.5 0.1646 0.6579 1 1 1 Sb 0.5 0.8354 0.6579 1 1 1 Sb 0.3421 0.5 0.1646 1 1 1 Sb 0.1646 0.3421 0.5 1 1 1 Sb 0.3421 0.5 0.8354 1 1 1 Sb 0.8354 0.3421 0.5 1 1 1 Sb 0.6579 0.5 0.1646 1 1 1 Sb 0.1646 0.6579 0.5 1 1 1 Sb 0.6579 0.5 0.8354 1 1 1 Sb 0.5 0.5 0.5 0 0 0 K_POINTS automatic 8 8 8 0 0 0 On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli wrote: > you ARE NOT making a vc-relaxation unless you specify > calculation='vc-relax' > stefano > > Andre Martinotto wrote: > > Dear all, > > > > I'm trying to make a vc-relax optimization of a structure with vacancies, > > but I'm having some problems for convergence. I have a problem with > forces > > convergence. Below the input file as are the force and stress results. > > > > Someone would have some suggestion to solve this problem? > > > > Thanks! > > > > Best regards, > > Andr? Luis Martinotto > > > > Andre Martinotto > > Email: almartinotto at gmail.com > > Computing Department > > Universidade de Caxias do Sul > > Caxias do Sul - RS, Brazil > > > > > > > > > > /------------------------------------- input file > > ---------------------------------------/ > > &CONTROL > > title = CoSb3 , > > calculation = 'relax', > > restart_mode = 'restart', > > wf_collect = .true. , > > outdir = '/dados/almartin/est2_a' , > > wfcdir = '/dados/almartin/est2_a' , > > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > > prefix = 'est1' , > > etot_conv_thr = 1.0D-4 , > > forc_conv_thr = 1.0D-3 , > > tstress = .true. , > > tprnfor = .true. > > / > > &SYSTEM > > ibrav = 1, > > A = 8.5012 , > > nat = 32, > > ntyp = 2, > > ecutwfc = 30. , > > ecutrho = 300 , > > input_dft = 'PBE' , > > occupations = 'smearing' , > > degauss = 0.01 , > > smearing = 'marzari-vanderbilt' , > > / > > &ELECTRONS > > conv_thr = 1.0D-9 , > > startingpot = 'atomic' , > > startingwfc = 'atomic' , > > mixing_mode = 'plain' , > > mixing_beta = 0.7D0 , > > diagonalization = 'david' , > > / > > &IONS > > ion_dynamics = 'bfgs' , > > ion_positions = 'default' , > > / > > &CELL > > cell_dynamics = 'bfgs' , > > press = 0.D0 , > > press_conv_thr = 0.2D0 , > > cell_factor = 1.5D0 , > > / > > ATOMIC_SPECIES > > Co 58.93300 Co.pbe-nd-rrkjus.UPF > > Sb 121.76000 Sb.pbe-rrkjus.UPF > > ATOMIC_POSITIONS crystal > > Co 0.25 0.25 0.25 1 1 1 > > Co 0.75 0.75 0.25 1 1 1 > > Co 0.75 0.25 0.75 1 1 1 > > Co 0.25 0.75 0.75 1 1 1 > > Co 0.75 0.75 0.75 1 1 1 > > Co 0.25 0.25 0.75 1 1 1 > > Co 0.25 0.75 0.25 1 1 1 > > Co 0.75 0.25 0.25 1 1 1 > > Sb 0 0.6646 0.8421 1 1 1 > > Sb 0 0.3354 0.8421 1 1 1 > > Sb 0 0.6646 0.1579 1 1 1 > > Sb 0 0.3354 0.1579 1 1 1 > > Sb 0.8421 0 0.6646 1 1 1 > > Sb 0.6646 0.8421 0 1 1 1 > > Sb 0.8421 0 0.3354 1 1 1 > > Sb 0.3354 0.8421 0 1 1 1 > > Sb 0.1579 0 0.6646 1 1 1 > > Sb 0.6646 0.1579 0 1 1 1 > > Sb 0.1579 0 0.3354 1 1 1 > > Sb 0. 0. 0. 0 0 0 > > Sb 0.5 0.1646 0.3421 1 1 1 > > Sb 0.5 0.8354 0.3421 1 1 1 > > Sb 0.5 0.1646 0.6579 1 1 1 > > Sb 0.5 0.8354 0.6579 1 1 1 > > Sb 0.3421 0.5 0.1646 1 1 1 > > Sb 0.1646 0.3421 0.5 1 1 1 > > Sb 0.3421 0.5 0.8354 1 1 1 > > Sb 0.8354 0.3421 0.5 1 1 1 > > Sb 0.6579 0.5 0.1646 1 1 1 > > Sb 0.1646 0.6579 0.5 1 1 1 > > Sb 0.6579 0.5 0.8354 1 1 1 > > Sb 0.5 0.5 0.5 0 0 0 > > K_POINTS automatic > > 8 8 8 0 0 0 > > > > /------------------------------------- stress results > > --------------------------------------/ > > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.77 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 9.48 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 11.91 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 4.78 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -6.89 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -2.65 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.31 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 5.44 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 2.47 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -2.82 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.30 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.08 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.71 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.11 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.70 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.16 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.77 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.30 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.45 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.23 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.56 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.39 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.24 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.92 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 2.18 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 2.16 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.82 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.35 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.75 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.30 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.03 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.37 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.72 > > > > /------------------------------------- force results > > --------------------------------------/ > > > > Total force = 0.072779 Total SCF correction = 0.000066 > > Total force = 0.053372 Total SCF correction = 0.000053 > > Total force = 0.044120 Total SCF correction = 0.000023 > > Total force = 0.045980 Total SCF correction = 0.000024 > > Total force = 0.049875 Total SCF correction = 0.000027 > > Total force = 0.043061 Total SCF correction = 0.000055 > > Total force = 0.033627 Total SCF correction = 0.000027 > > Total force = 0.024939 Total SCF correction = 0.000032 > > Total force = 0.022018 Total SCF correction = 0.000009 > > Total force = 0.015573 Total SCF correction = 0.000049 > > Total force = 0.013346 Total SCF correction = 0.000039 > > Total force = 0.010870 Total SCF correction = 0.000017 > > Total force = 0.010344 Total SCF correction = 0.000031 > > Total force = 0.016943 Total SCF correction = 0.000021 > > Total force = 0.015429 Total SCF correction = 0.000031 > > Total force = 0.013450 Total SCF correction = 0.000013 > > Total force = 0.015799 Total SCF correction = 0.000010 > > Total force = 0.023243 Total SCF correction = 0.000032 > > Total force = 0.028594 Total SCF correction = 0.000015 > > Total force = 0.038065 Total SCF correction = 0.000030 > > Total force = 0.044262 Total SCF correction = 0.000073 > > Total force = 0.048789 Total SCF correction = 0.000054 > > Total force = 0.053071 Total SCF correction = 0.000047 > > Total force = 0.057755 Total SCF correction = 0.000030 > > Total force = 0.061205 Total SCF correction = 0.000057 > > Total force = 0.063732 Total SCF correction = 0.000055 > > Total force = 0.065333 Total SCF correction = 0.000069 > > Total force = 0.067697 Total SCF correction = 0.000029 > > Total force = 0.071297 Total SCF correction = 0.000042 > > Total force = 0.075401 Total SCF correction = 0.000020 > > Total force = 0.080403 Total SCF correction = 0.000064 > > Total force = 0.086012 Total SCF correction = 0.000030 > > Total force = 0.091511 Total SCF correction = 0.000033 > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/2328b5ef/attachment-0001.htm From degironc at sissa.it Fri Aug 20 19:53:53 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Fri, 20 Aug 2010 19:53:53 +0200 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: References: <4C6E9C7B.7060008@sissa.it> Message-ID: <4C6EC131.1080904@sissa.it> is the enthalpy decreasing during the relaxation ? stefano Andre Martinotto wrote: > Dear Stefano, > > Sorry. I sent the wrong input file. The outputs correspond to the file > below. > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > &CONTROL > title = CoSb3 , > calculation = 'vc-relax', > restart_mode = 'restart', > wf_collect = .true. , > outdir = '/dados/almartin/est2_a' , > wfcdir = '/dados/almartin/est2_a' , > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > prefix = 'est1' , > etot_conv_thr = 1.0D-4 , > forc_conv_thr = 1.0D-3 , > tstress = .true. , > tprnfor = .true. > / > &SYSTEM > ibrav = 1, > A = 8.5012 , > nat = 32, > ntyp = 2, > ecutwfc = 30. , > ecutrho = 300 , > input_dft = 'PBE' , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > / > &ELECTRONS > conv_thr = 1.0D-9 , > startingpot = 'atomic' , > startingwfc = 'atomic' , > mixing_mode = 'plain' , > mixing_beta = 0.7D0 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > ion_positions = 'default' , > / > &CELL > cell_dynamics = 'bfgs' , > press = 0.D0 , > press_conv_thr = 0.2D0 , > cell_factor = 1.5D0 , > / > ATOMIC_SPECIES > Co 58.93300 Co.pbe-nd-rrkjus.UPF > Sb 121.76000 Sb.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > Co 0.25 0.25 0.25 1 1 1 > Co 0.75 0.75 0.25 1 1 1 > Co 0.75 0.25 0.75 1 1 1 > Co 0.25 0.75 0.75 1 1 1 > Co 0.75 0.75 0.75 1 1 1 > Co 0.25 0.25 0.75 1 1 1 > Co 0.25 0.75 0.25 1 1 1 > Co 0.75 0.25 0.25 1 1 1 > Sb 0 0.6646 0.8421 1 1 1 > Sb 0 0.3354 0.8421 1 1 1 > Sb 0 0.6646 0.1579 1 1 1 > Sb 0 0.3354 0.1579 1 1 1 > Sb 0.8421 0 0.6646 1 1 1 > Sb 0.6646 0.8421 0 1 1 1 > Sb 0.8421 0 0.3354 1 1 1 > Sb 0.3354 0.8421 0 1 1 1 > Sb 0.1579 0 0.6646 1 1 1 > Sb 0.6646 0.1579 0 1 1 1 > Sb 0.1579 0 0.3354 1 1 1 > Sb 0. 0. 0. 0 0 0 > Sb 0.5 0.1646 0.3421 1 1 1 > Sb 0.5 0.8354 0.3421 1 1 1 > Sb 0.5 0.1646 0.6579 1 1 1 > Sb 0.5 0.8354 0.6579 1 1 1 > Sb 0.3421 0.5 0.1646 1 1 1 > Sb 0.1646 0.3421 0.5 1 1 1 > Sb 0.3421 0.5 0.8354 1 1 1 > Sb 0.8354 0.3421 0.5 1 1 1 > Sb 0.6579 0.5 0.1646 1 1 1 > Sb 0.1646 0.6579 0.5 1 1 1 > Sb 0.6579 0.5 0.8354 1 1 1 > Sb 0.5 0.5 0.5 0 0 0 > K_POINTS automatic > 8 8 8 0 0 0 > > > > On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli wrote: > > >> you ARE NOT making a vc-relaxation unless you specify >> calculation='vc-relax' >> stefano >> >> Andre Martinotto wrote: >> >>> Dear all, >>> >>> I'm trying to make a vc-relax optimization of a structure with vacancies, >>> but I'm having some problems for convergence. I have a problem with >>> >> forces >> >>> convergence. Below the input file as are the force and stress results. >>> >>> Someone would have some suggestion to solve this problem? >>> >>> Thanks! >>> >>> Best regards, >>> Andr? Luis Martinotto >>> >>> Andre Martinotto >>> Email: almartinotto at gmail.com >>> Computing Department >>> Universidade de Caxias do Sul >>> Caxias do Sul - RS, Brazil >>> >>> >>> >>> >>> /------------------------------------- input file >>> ---------------------------------------/ >>> &CONTROL >>> title = CoSb3 , >>> calculation = 'relax', >>> restart_mode = 'restart', >>> wf_collect = .true. , >>> outdir = '/dados/almartin/est2_a' , >>> wfcdir = '/dados/almartin/est2_a' , >>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >>> prefix = 'est1' , >>> etot_conv_thr = 1.0D-4 , >>> forc_conv_thr = 1.0D-3 , >>> tstress = .true. , >>> tprnfor = .true. >>> / >>> &SYSTEM >>> ibrav = 1, >>> A = 8.5012 , >>> nat = 32, >>> ntyp = 2, >>> ecutwfc = 30. , >>> ecutrho = 300 , >>> input_dft = 'PBE' , >>> occupations = 'smearing' , >>> degauss = 0.01 , >>> smearing = 'marzari-vanderbilt' , >>> / >>> &ELECTRONS >>> conv_thr = 1.0D-9 , >>> startingpot = 'atomic' , >>> startingwfc = 'atomic' , >>> mixing_mode = 'plain' , >>> mixing_beta = 0.7D0 , >>> diagonalization = 'david' , >>> / >>> &IONS >>> ion_dynamics = 'bfgs' , >>> ion_positions = 'default' , >>> / >>> &CELL >>> cell_dynamics = 'bfgs' , >>> press = 0.D0 , >>> press_conv_thr = 0.2D0 , >>> cell_factor = 1.5D0 , >>> / >>> ATOMIC_SPECIES >>> Co 58.93300 Co.pbe-nd-rrkjus.UPF >>> Sb 121.76000 Sb.pbe-rrkjus.UPF >>> ATOMIC_POSITIONS crystal >>> Co 0.25 0.25 0.25 1 1 1 >>> Co 0.75 0.75 0.25 1 1 1 >>> Co 0.75 0.25 0.75 1 1 1 >>> Co 0.25 0.75 0.75 1 1 1 >>> Co 0.75 0.75 0.75 1 1 1 >>> Co 0.25 0.25 0.75 1 1 1 >>> Co 0.25 0.75 0.25 1 1 1 >>> Co 0.75 0.25 0.25 1 1 1 >>> Sb 0 0.6646 0.8421 1 1 1 >>> Sb 0 0.3354 0.8421 1 1 1 >>> Sb 0 0.6646 0.1579 1 1 1 >>> Sb 0 0.3354 0.1579 1 1 1 >>> Sb 0.8421 0 0.6646 1 1 1 >>> Sb 0.6646 0.8421 0 1 1 1 >>> Sb 0.8421 0 0.3354 1 1 1 >>> Sb 0.3354 0.8421 0 1 1 1 >>> Sb 0.1579 0 0.6646 1 1 1 >>> Sb 0.6646 0.1579 0 1 1 1 >>> Sb 0.1579 0 0.3354 1 1 1 >>> Sb 0. 0. 0. 0 0 0 >>> Sb 0.5 0.1646 0.3421 1 1 1 >>> Sb 0.5 0.8354 0.3421 1 1 1 >>> Sb 0.5 0.1646 0.6579 1 1 1 >>> Sb 0.5 0.8354 0.6579 1 1 1 >>> Sb 0.3421 0.5 0.1646 1 1 1 >>> Sb 0.1646 0.3421 0.5 1 1 1 >>> Sb 0.3421 0.5 0.8354 1 1 1 >>> Sb 0.8354 0.3421 0.5 1 1 1 >>> Sb 0.6579 0.5 0.1646 1 1 1 >>> Sb 0.1646 0.6579 0.5 1 1 1 >>> Sb 0.6579 0.5 0.8354 1 1 1 >>> Sb 0.5 0.5 0.5 0 0 0 >>> K_POINTS automatic >>> 8 8 8 0 0 0 >>> >>> /------------------------------------- stress results >>> --------------------------------------/ >>> >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.77 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 9.48 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 11.91 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 4.78 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -6.89 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -2.65 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 1.31 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 5.44 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 2.47 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -2.82 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -1.30 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.08 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.71 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 1.11 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.70 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.16 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -0.77 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -1.30 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -1.45 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -1.23 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -0.56 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.39 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 1.24 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 1.92 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 2.18 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 2.16 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 1.82 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 1.35 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.75 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> 0.30 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -0.03 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -0.37 >>> entering subroutine stress ... >>> total stress (Ry/bohr**3) (kbar) P= >>> -0.72 >>> >>> /------------------------------------- force results >>> --------------------------------------/ >>> >>> Total force = 0.072779 Total SCF correction = 0.000066 >>> Total force = 0.053372 Total SCF correction = 0.000053 >>> Total force = 0.044120 Total SCF correction = 0.000023 >>> Total force = 0.045980 Total SCF correction = 0.000024 >>> Total force = 0.049875 Total SCF correction = 0.000027 >>> Total force = 0.043061 Total SCF correction = 0.000055 >>> Total force = 0.033627 Total SCF correction = 0.000027 >>> Total force = 0.024939 Total SCF correction = 0.000032 >>> Total force = 0.022018 Total SCF correction = 0.000009 >>> Total force = 0.015573 Total SCF correction = 0.000049 >>> Total force = 0.013346 Total SCF correction = 0.000039 >>> Total force = 0.010870 Total SCF correction = 0.000017 >>> Total force = 0.010344 Total SCF correction = 0.000031 >>> Total force = 0.016943 Total SCF correction = 0.000021 >>> Total force = 0.015429 Total SCF correction = 0.000031 >>> Total force = 0.013450 Total SCF correction = 0.000013 >>> Total force = 0.015799 Total SCF correction = 0.000010 >>> Total force = 0.023243 Total SCF correction = 0.000032 >>> Total force = 0.028594 Total SCF correction = 0.000015 >>> Total force = 0.038065 Total SCF correction = 0.000030 >>> Total force = 0.044262 Total SCF correction = 0.000073 >>> Total force = 0.048789 Total SCF correction = 0.000054 >>> Total force = 0.053071 Total SCF correction = 0.000047 >>> Total force = 0.057755 Total SCF correction = 0.000030 >>> Total force = 0.061205 Total SCF correction = 0.000057 >>> Total force = 0.063732 Total SCF correction = 0.000055 >>> Total force = 0.065333 Total SCF correction = 0.000069 >>> Total force = 0.067697 Total SCF correction = 0.000029 >>> Total force = 0.071297 Total SCF correction = 0.000042 >>> Total force = 0.075401 Total SCF correction = 0.000020 >>> Total force = 0.080403 Total SCF correction = 0.000064 >>> Total force = 0.086012 Total SCF correction = 0.000030 >>> Total force = 0.091511 Total SCF correction = 0.000033 >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From almartinotto at gmail.com Fri Aug 20 20:07:45 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Fri, 20 Aug 2010 15:07:45 -0300 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: <4C6EC131.1080904@sissa.it> References: <4C6E9C7B.7060008@sissa.it> <4C6EC131.1080904@sissa.it> Message-ID: Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the values of the enthaply. Best regards, Andr? Luis Martinotto Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil enthalpy old = -1018.4377035275 Ry enthalpy new = -1018.4494900797 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4494900797 Ry enthalpy new = -1018.4568547798 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4568547798 Ry enthalpy new = -1018.4624673172 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4624673172 Ry enthalpy new = -1018.4675637420 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4675637420 Ry enthalpy new = -1018.4745374801 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4745374801 Ry enthalpy new = -1018.4787658712 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4787658712 Ry enthalpy new = -1018.4839453395 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4839453395 Ry enthalpy new = -1018.4906317150 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4906317150 Ry enthalpy new = -1018.4927767110 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4927767110 Ry enthalpy new = -1018.4939707446 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4939707446 Ry enthalpy new = -1018.4946012005 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4946012005 Ry enthalpy new = -1018.4951369286 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4951369286 Ry enthalpy new = -1018.4955690712 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4955690712 Ry enthalpy new = -1018.4961210855 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4961210855 Ry enthalpy new = -1018.4964627786 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4964627786 Ry enthalpy new = -1018.4971749436 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4971749436 Ry enthalpy new = -1018.4985789257 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4985789257 Ry enthalpy new = -1018.4996031008 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.4996031008 Ry enthalpy new = -1018.5008017865 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5008017865 Ry enthalpy new = -1018.5036232518 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5036232518 Ry enthalpy new = -1018.5070595112 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5070595112 Ry enthalpy new = -1018.5117630729 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5117630729 Ry enthalpy new = -1018.5170591719 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5170591719 Ry enthalpy new = -1018.5222913399 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5222913399 Ry enthalpy new = -1018.5282241124 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5282241124 Ry enthalpy new = -1018.5342597827 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5342597827 Ry enthalpy new = -1018.5406966898 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5406966898 Ry enthalpy new = -1018.5469217329 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5469217329 Ry enthalpy new = -1018.5530869862 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5530869862 Ry enthalpy new = -1018.5599277199 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5599277199 Ry enthalpy new = -1018.5668277117 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5668277117 Ry enthalpy new = -1018.5740583719 Ry CASE: enthalpy_new < enthalpy_old enthalpy old = -1018.5740583719 Ry enthalpy new = -1018.5816796313 Ry ** On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli wrote: > is the enthalpy decreasing during the relaxation ? > stefano > > Andre Martinotto wrote: > > Dear Stefano, > > > > Sorry. I sent the wrong input file. The outputs correspond to the file > > below. > > > > Best regards, > > Andr? Luis Martinotto > > > > Andre Martinotto > > Email: almartinotto at gmail.com > > Computing Department > > Universidade de Caxias do Sul > > Caxias do Sul - RS, Brazil > > > > &CONTROL > > title = CoSb3 , > > calculation = 'vc-relax', > > restart_mode = 'restart', > > wf_collect = .true. , > > outdir = '/dados/almartin/est2_a' , > > wfcdir = '/dados/almartin/est2_a' , > > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > > prefix = 'est1' , > > etot_conv_thr = 1.0D-4 , > > forc_conv_thr = 1.0D-3 , > > tstress = .true. , > > tprnfor = .true. > > / > > &SYSTEM > > ibrav = 1, > > A = 8.5012 , > > nat = 32, > > ntyp = 2, > > ecutwfc = 30. , > > ecutrho = 300 , > > input_dft = 'PBE' , > > occupations = 'smearing' , > > degauss = 0.01 , > > smearing = 'marzari-vanderbilt' , > > / > > &ELECTRONS > > conv_thr = 1.0D-9 , > > startingpot = 'atomic' , > > startingwfc = 'atomic' , > > mixing_mode = 'plain' , > > mixing_beta = 0.7D0 , > > diagonalization = 'david' , > > / > > &IONS > > ion_dynamics = 'bfgs' , > > ion_positions = 'default' , > > / > > &CELL > > cell_dynamics = 'bfgs' , > > press = 0.D0 , > > press_conv_thr = 0.2D0 , > > cell_factor = 1.5D0 , > > / > > ATOMIC_SPECIES > > Co 58.93300 Co.pbe-nd-rrkjus.UPF > > Sb 121.76000 Sb.pbe-rrkjus.UPF > > ATOMIC_POSITIONS crystal > > Co 0.25 0.25 0.25 1 1 1 > > Co 0.75 0.75 0.25 1 1 1 > > Co 0.75 0.25 0.75 1 1 1 > > Co 0.25 0.75 0.75 1 1 1 > > Co 0.75 0.75 0.75 1 1 1 > > Co 0.25 0.25 0.75 1 1 1 > > Co 0.25 0.75 0.25 1 1 1 > > Co 0.75 0.25 0.25 1 1 1 > > Sb 0 0.6646 0.8421 1 1 1 > > Sb 0 0.3354 0.8421 1 1 1 > > Sb 0 0.6646 0.1579 1 1 1 > > Sb 0 0.3354 0.1579 1 1 1 > > Sb 0.8421 0 0.6646 1 1 1 > > Sb 0.6646 0.8421 0 1 1 1 > > Sb 0.8421 0 0.3354 1 1 1 > > Sb 0.3354 0.8421 0 1 1 1 > > Sb 0.1579 0 0.6646 1 1 1 > > Sb 0.6646 0.1579 0 1 1 1 > > Sb 0.1579 0 0.3354 1 1 1 > > Sb 0. 0. 0. 0 0 0 > > Sb 0.5 0.1646 0.3421 1 1 1 > > Sb 0.5 0.8354 0.3421 1 1 1 > > Sb 0.5 0.1646 0.6579 1 1 1 > > Sb 0.5 0.8354 0.6579 1 1 1 > > Sb 0.3421 0.5 0.1646 1 1 1 > > Sb 0.1646 0.3421 0.5 1 1 1 > > Sb 0.3421 0.5 0.8354 1 1 1 > > Sb 0.8354 0.3421 0.5 1 1 1 > > Sb 0.6579 0.5 0.1646 1 1 1 > > Sb 0.1646 0.6579 0.5 1 1 1 > > Sb 0.6579 0.5 0.8354 1 1 1 > > Sb 0.5 0.5 0.5 0 0 0 > > K_POINTS automatic > > 8 8 8 0 0 0 > > > > > > > > On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli < > degironc at sissa.it>wrote: > > > > > >> you ARE NOT making a vc-relaxation unless you specify > >> calculation='vc-relax' > >> stefano > >> > >> Andre Martinotto wrote: > >> > >>> Dear all, > >>> > >>> I'm trying to make a vc-relax optimization of a structure with > vacancies, > >>> but I'm having some problems for convergence. I have a problem with > >>> > >> forces > >> > >>> convergence. Below the input file as are the force and stress results. > >>> > >>> Someone would have some suggestion to solve this problem? > >>> > >>> Thanks! > >>> > >>> Best regards, > >>> Andr? Luis Martinotto > >>> > >>> Andre Martinotto > >>> Email: almartinotto at gmail.com > >>> Computing Department > >>> Universidade de Caxias do Sul > >>> Caxias do Sul - RS, Brazil > >>> > >>> > >>> > >>> > >>> /------------------------------------- input file > >>> ---------------------------------------/ > >>> &CONTROL > >>> title = CoSb3 , > >>> calculation = 'relax', > >>> restart_mode = 'restart', > >>> wf_collect = .true. , > >>> outdir = '/dados/almartin/est2_a' , > >>> wfcdir = '/dados/almartin/est2_a' , > >>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > >>> prefix = 'est1' , > >>> etot_conv_thr = 1.0D-4 , > >>> forc_conv_thr = 1.0D-3 , > >>> tstress = .true. , > >>> tprnfor = .true. > >>> / > >>> &SYSTEM > >>> ibrav = 1, > >>> A = 8.5012 , > >>> nat = 32, > >>> ntyp = 2, > >>> ecutwfc = 30. , > >>> ecutrho = 300 , > >>> input_dft = 'PBE' , > >>> occupations = 'smearing' , > >>> degauss = 0.01 , > >>> smearing = 'marzari-vanderbilt' , > >>> / > >>> &ELECTRONS > >>> conv_thr = 1.0D-9 , > >>> startingpot = 'atomic' , > >>> startingwfc = 'atomic' , > >>> mixing_mode = 'plain' , > >>> mixing_beta = 0.7D0 , > >>> diagonalization = 'david' , > >>> / > >>> &IONS > >>> ion_dynamics = 'bfgs' , > >>> ion_positions = 'default' , > >>> / > >>> &CELL > >>> cell_dynamics = 'bfgs' , > >>> press = 0.D0 , > >>> press_conv_thr = 0.2D0 , > >>> cell_factor = 1.5D0 , > >>> / > >>> ATOMIC_SPECIES > >>> Co 58.93300 Co.pbe-nd-rrkjus.UPF > >>> Sb 121.76000 Sb.pbe-rrkjus.UPF > >>> ATOMIC_POSITIONS crystal > >>> Co 0.25 0.25 0.25 1 1 1 > >>> Co 0.75 0.75 0.25 1 1 1 > >>> Co 0.75 0.25 0.75 1 1 1 > >>> Co 0.25 0.75 0.75 1 1 1 > >>> Co 0.75 0.75 0.75 1 1 1 > >>> Co 0.25 0.25 0.75 1 1 1 > >>> Co 0.25 0.75 0.25 1 1 1 > >>> Co 0.75 0.25 0.25 1 1 1 > >>> Sb 0 0.6646 0.8421 1 1 1 > >>> Sb 0 0.3354 0.8421 1 1 1 > >>> Sb 0 0.6646 0.1579 1 1 1 > >>> Sb 0 0.3354 0.1579 1 1 1 > >>> Sb 0.8421 0 0.6646 1 1 1 > >>> Sb 0.6646 0.8421 0 1 1 1 > >>> Sb 0.8421 0 0.3354 1 1 1 > >>> Sb 0.3354 0.8421 0 1 1 1 > >>> Sb 0.1579 0 0.6646 1 1 1 > >>> Sb 0.6646 0.1579 0 1 1 1 > >>> Sb 0.1579 0 0.3354 1 1 1 > >>> Sb 0. 0. 0. 0 0 0 > >>> Sb 0.5 0.1646 0.3421 1 1 1 > >>> Sb 0.5 0.8354 0.3421 1 1 1 > >>> Sb 0.5 0.1646 0.6579 1 1 1 > >>> Sb 0.5 0.8354 0.6579 1 1 1 > >>> Sb 0.3421 0.5 0.1646 1 1 1 > >>> Sb 0.1646 0.3421 0.5 1 1 1 > >>> Sb 0.3421 0.5 0.8354 1 1 1 > >>> Sb 0.8354 0.3421 0.5 1 1 1 > >>> Sb 0.6579 0.5 0.1646 1 1 1 > >>> Sb 0.1646 0.6579 0.5 1 1 1 > >>> Sb 0.6579 0.5 0.8354 1 1 1 > >>> Sb 0.5 0.5 0.5 0 0 0 > >>> K_POINTS automatic > >>> 8 8 8 0 0 0 > >>> > >>> /------------------------------------- stress results > >>> --------------------------------------/ > >>> > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.77 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 9.48 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 11.91 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 4.78 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -6.89 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -2.65 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 1.31 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 5.44 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 2.47 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -2.82 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -1.30 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.08 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.71 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 1.11 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.70 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.16 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.77 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -1.30 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -1.45 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -1.23 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.56 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.39 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 1.24 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 1.92 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 2.18 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 2.16 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 1.82 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 1.35 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.75 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.30 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.03 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.37 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.72 > >>> > >>> /------------------------------------- force results > >>> --------------------------------------/ > >>> > >>> Total force = 0.072779 Total SCF correction = 0.000066 > >>> Total force = 0.053372 Total SCF correction = 0.000053 > >>> Total force = 0.044120 Total SCF correction = 0.000023 > >>> Total force = 0.045980 Total SCF correction = 0.000024 > >>> Total force = 0.049875 Total SCF correction = 0.000027 > >>> Total force = 0.043061 Total SCF correction = 0.000055 > >>> Total force = 0.033627 Total SCF correction = 0.000027 > >>> Total force = 0.024939 Total SCF correction = 0.000032 > >>> Total force = 0.022018 Total SCF correction = 0.000009 > >>> Total force = 0.015573 Total SCF correction = 0.000049 > >>> Total force = 0.013346 Total SCF correction = 0.000039 > >>> Total force = 0.010870 Total SCF correction = 0.000017 > >>> Total force = 0.010344 Total SCF correction = 0.000031 > >>> Total force = 0.016943 Total SCF correction = 0.000021 > >>> Total force = 0.015429 Total SCF correction = 0.000031 > >>> Total force = 0.013450 Total SCF correction = 0.000013 > >>> Total force = 0.015799 Total SCF correction = 0.000010 > >>> Total force = 0.023243 Total SCF correction = 0.000032 > >>> Total force = 0.028594 Total SCF correction = 0.000015 > >>> Total force = 0.038065 Total SCF correction = 0.000030 > >>> Total force = 0.044262 Total SCF correction = 0.000073 > >>> Total force = 0.048789 Total SCF correction = 0.000054 > >>> Total force = 0.053071 Total SCF correction = 0.000047 > >>> Total force = 0.057755 Total SCF correction = 0.000030 > >>> Total force = 0.061205 Total SCF correction = 0.000057 > >>> Total force = 0.063732 Total SCF correction = 0.000055 > >>> Total force = 0.065333 Total SCF correction = 0.000069 > >>> Total force = 0.067697 Total SCF correction = 0.000029 > >>> Total force = 0.071297 Total SCF correction = 0.000042 > >>> Total force = 0.075401 Total SCF correction = 0.000020 > >>> Total force = 0.080403 Total SCF correction = 0.000064 > >>> Total force = 0.086012 Total SCF correction = 0.000030 > >>> Total force = 0.091511 Total SCF correction = 0.000033 > >>> > >>> > >>> > ------------------------------------------------------------------------ > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >>> > >>> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/3ffea4f0/attachment-0001.htm From degironc at sissa.it Fri Aug 20 21:06:01 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Fri, 20 Aug 2010 21:06:01 +0200 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: References: <4C6E9C7B.7060008@sissa.it> <4C6EC131.1080904@sissa.it> Message-ID: <4C6ED219.3020608@sissa.it> so far so good... maybe it's only slow... I don't recall now exactly how BFGS works but the fact that at each stem it says enthalpy_new < enthalpy_old maybe means that it's going downhill without finding a minimum along the line search and the step is limited by the trust_radius. maybe you started very far from the minimum or there are rotations of some rigid units involved ... stefano Andre Martinotto wrote: > Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the values > of the enthaply. > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > enthalpy old = -1018.4377035275 Ry > enthalpy new = -1018.4494900797 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4494900797 Ry > enthalpy new = -1018.4568547798 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4568547798 Ry > enthalpy new = -1018.4624673172 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4624673172 Ry > enthalpy new = -1018.4675637420 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4675637420 Ry > enthalpy new = -1018.4745374801 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4745374801 Ry > enthalpy new = -1018.4787658712 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4787658712 Ry > enthalpy new = -1018.4839453395 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4839453395 Ry > enthalpy new = -1018.4906317150 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4906317150 Ry > enthalpy new = -1018.4927767110 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4927767110 Ry > enthalpy new = -1018.4939707446 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4939707446 Ry > enthalpy new = -1018.4946012005 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4946012005 Ry > enthalpy new = -1018.4951369286 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4951369286 Ry > enthalpy new = -1018.4955690712 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4955690712 Ry > enthalpy new = -1018.4961210855 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4961210855 Ry > enthalpy new = -1018.4964627786 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4964627786 Ry > enthalpy new = -1018.4971749436 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4971749436 Ry > enthalpy new = -1018.4985789257 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4985789257 Ry > enthalpy new = -1018.4996031008 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.4996031008 Ry > enthalpy new = -1018.5008017865 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5008017865 Ry > enthalpy new = -1018.5036232518 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5036232518 Ry > enthalpy new = -1018.5070595112 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5070595112 Ry > enthalpy new = -1018.5117630729 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5117630729 Ry > enthalpy new = -1018.5170591719 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5170591719 Ry > enthalpy new = -1018.5222913399 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5222913399 Ry > enthalpy new = -1018.5282241124 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5282241124 Ry > enthalpy new = -1018.5342597827 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5342597827 Ry > enthalpy new = -1018.5406966898 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5406966898 Ry > enthalpy new = -1018.5469217329 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5469217329 Ry > enthalpy new = -1018.5530869862 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5530869862 Ry > enthalpy new = -1018.5599277199 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5599277199 Ry > enthalpy new = -1018.5668277117 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5668277117 Ry > enthalpy new = -1018.5740583719 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old = -1018.5740583719 Ry > enthalpy new = -1018.5816796313 Ry > > ** > On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli wrote: > > >> is the enthalpy decreasing during the relaxation ? >> stefano >> >> Andre Martinotto wrote: >> >>> Dear Stefano, >>> >>> Sorry. I sent the wrong input file. The outputs correspond to the file >>> below. >>> >>> Best regards, >>> Andr? Luis Martinotto >>> >>> Andre Martinotto >>> Email: almartinotto at gmail.com >>> Computing Department >>> Universidade de Caxias do Sul >>> Caxias do Sul - RS, Brazil >>> >>> &CONTROL >>> title = CoSb3 , >>> calculation = 'vc-relax', >>> restart_mode = 'restart', >>> wf_collect = .true. , >>> outdir = '/dados/almartin/est2_a' , >>> wfcdir = '/dados/almartin/est2_a' , >>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >>> prefix = 'est1' , >>> etot_conv_thr = 1.0D-4 , >>> forc_conv_thr = 1.0D-3 , >>> tstress = .true. , >>> tprnfor = .true. >>> / >>> &SYSTEM >>> ibrav = 1, >>> A = 8.5012 , >>> nat = 32, >>> ntyp = 2, >>> ecutwfc = 30. , >>> ecutrho = 300 , >>> input_dft = 'PBE' , >>> occupations = 'smearing' , >>> degauss = 0.01 , >>> smearing = 'marzari-vanderbilt' , >>> / >>> &ELECTRONS >>> conv_thr = 1.0D-9 , >>> startingpot = 'atomic' , >>> startingwfc = 'atomic' , >>> mixing_mode = 'plain' , >>> mixing_beta = 0.7D0 , >>> diagonalization = 'david' , >>> / >>> &IONS >>> ion_dynamics = 'bfgs' , >>> ion_positions = 'default' , >>> / >>> &CELL >>> cell_dynamics = 'bfgs' , >>> press = 0.D0 , >>> press_conv_thr = 0.2D0 , >>> cell_factor = 1.5D0 , >>> / >>> ATOMIC_SPECIES >>> Co 58.93300 Co.pbe-nd-rrkjus.UPF >>> Sb 121.76000 Sb.pbe-rrkjus.UPF >>> ATOMIC_POSITIONS crystal >>> Co 0.25 0.25 0.25 1 1 1 >>> Co 0.75 0.75 0.25 1 1 1 >>> Co 0.75 0.25 0.75 1 1 1 >>> Co 0.25 0.75 0.75 1 1 1 >>> Co 0.75 0.75 0.75 1 1 1 >>> Co 0.25 0.25 0.75 1 1 1 >>> Co 0.25 0.75 0.25 1 1 1 >>> Co 0.75 0.25 0.25 1 1 1 >>> Sb 0 0.6646 0.8421 1 1 1 >>> Sb 0 0.3354 0.8421 1 1 1 >>> Sb 0 0.6646 0.1579 1 1 1 >>> Sb 0 0.3354 0.1579 1 1 1 >>> Sb 0.8421 0 0.6646 1 1 1 >>> Sb 0.6646 0.8421 0 1 1 1 >>> Sb 0.8421 0 0.3354 1 1 1 >>> Sb 0.3354 0.8421 0 1 1 1 >>> Sb 0.1579 0 0.6646 1 1 1 >>> Sb 0.6646 0.1579 0 1 1 1 >>> Sb 0.1579 0 0.3354 1 1 1 >>> Sb 0. 0. 0. 0 0 0 >>> Sb 0.5 0.1646 0.3421 1 1 1 >>> Sb 0.5 0.8354 0.3421 1 1 1 >>> Sb 0.5 0.1646 0.6579 1 1 1 >>> Sb 0.5 0.8354 0.6579 1 1 1 >>> Sb 0.3421 0.5 0.1646 1 1 1 >>> Sb 0.1646 0.3421 0.5 1 1 1 >>> Sb 0.3421 0.5 0.8354 1 1 1 >>> Sb 0.8354 0.3421 0.5 1 1 1 >>> Sb 0.6579 0.5 0.1646 1 1 1 >>> Sb 0.1646 0.6579 0.5 1 1 1 >>> Sb 0.6579 0.5 0.8354 1 1 1 >>> Sb 0.5 0.5 0.5 0 0 0 >>> K_POINTS automatic >>> 8 8 8 0 0 0 >>> >>> >>> >>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli < >>> >> degironc at sissa.it>wrote: >> >>> >>>> you ARE NOT making a vc-relaxation unless you specify >>>> calculation='vc-relax' >>>> stefano >>>> >>>> Andre Martinotto wrote: >>>> >>>> >>>>> Dear all, >>>>> >>>>> I'm trying to make a vc-relax optimization of a structure with >>>>> >> vacancies, >> >>>>> but I'm having some problems for convergence. I have a problem with >>>>> >>>>> >>>> forces >>>> >>>> >>>>> convergence. Below the input file as are the force and stress results. >>>>> >>>>> Someone would have some suggestion to solve this problem? >>>>> >>>>> Thanks! >>>>> >>>>> Best regards, >>>>> Andr? Luis Martinotto >>>>> >>>>> Andre Martinotto >>>>> Email: almartinotto at gmail.com >>>>> Computing Department >>>>> Universidade de Caxias do Sul >>>>> Caxias do Sul - RS, Brazil >>>>> >>>>> >>>>> >>>>> >>>>> /------------------------------------- input file >>>>> ---------------------------------------/ >>>>> &CONTROL >>>>> title = CoSb3 , >>>>> calculation = 'relax', >>>>> restart_mode = 'restart', >>>>> wf_collect = .true. , >>>>> outdir = '/dados/almartin/est2_a' , >>>>> wfcdir = '/dados/almartin/est2_a' , >>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >>>>> prefix = 'est1' , >>>>> etot_conv_thr = 1.0D-4 , >>>>> forc_conv_thr = 1.0D-3 , >>>>> tstress = .true. , >>>>> tprnfor = .true. >>>>> / >>>>> &SYSTEM >>>>> ibrav = 1, >>>>> A = 8.5012 , >>>>> nat = 32, >>>>> ntyp = 2, >>>>> ecutwfc = 30. , >>>>> ecutrho = 300 , >>>>> input_dft = 'PBE' , >>>>> occupations = 'smearing' , >>>>> degauss = 0.01 , >>>>> smearing = 'marzari-vanderbilt' , >>>>> / >>>>> &ELECTRONS >>>>> conv_thr = 1.0D-9 , >>>>> startingpot = 'atomic' , >>>>> startingwfc = 'atomic' , >>>>> mixing_mode = 'plain' , >>>>> mixing_beta = 0.7D0 , >>>>> diagonalization = 'david' , >>>>> / >>>>> &IONS >>>>> ion_dynamics = 'bfgs' , >>>>> ion_positions = 'default' , >>>>> / >>>>> &CELL >>>>> cell_dynamics = 'bfgs' , >>>>> press = 0.D0 , >>>>> press_conv_thr = 0.2D0 , >>>>> cell_factor = 1.5D0 , >>>>> / >>>>> ATOMIC_SPECIES >>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF >>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF >>>>> ATOMIC_POSITIONS crystal >>>>> Co 0.25 0.25 0.25 1 1 1 >>>>> Co 0.75 0.75 0.25 1 1 1 >>>>> Co 0.75 0.25 0.75 1 1 1 >>>>> Co 0.25 0.75 0.75 1 1 1 >>>>> Co 0.75 0.75 0.75 1 1 1 >>>>> Co 0.25 0.25 0.75 1 1 1 >>>>> Co 0.25 0.75 0.25 1 1 1 >>>>> Co 0.75 0.25 0.25 1 1 1 >>>>> Sb 0 0.6646 0.8421 1 1 1 >>>>> Sb 0 0.3354 0.8421 1 1 1 >>>>> Sb 0 0.6646 0.1579 1 1 1 >>>>> Sb 0 0.3354 0.1579 1 1 1 >>>>> Sb 0.8421 0 0.6646 1 1 1 >>>>> Sb 0.6646 0.8421 0 1 1 1 >>>>> Sb 0.8421 0 0.3354 1 1 1 >>>>> Sb 0.3354 0.8421 0 1 1 1 >>>>> Sb 0.1579 0 0.6646 1 1 1 >>>>> Sb 0.6646 0.1579 0 1 1 1 >>>>> Sb 0.1579 0 0.3354 1 1 1 >>>>> Sb 0. 0. 0. 0 0 0 >>>>> Sb 0.5 0.1646 0.3421 1 1 1 >>>>> Sb 0.5 0.8354 0.3421 1 1 1 >>>>> Sb 0.5 0.1646 0.6579 1 1 1 >>>>> Sb 0.5 0.8354 0.6579 1 1 1 >>>>> Sb 0.3421 0.5 0.1646 1 1 1 >>>>> Sb 0.1646 0.3421 0.5 1 1 1 >>>>> Sb 0.3421 0.5 0.8354 1 1 1 >>>>> Sb 0.8354 0.3421 0.5 1 1 1 >>>>> Sb 0.6579 0.5 0.1646 1 1 1 >>>>> Sb 0.1646 0.6579 0.5 1 1 1 >>>>> Sb 0.6579 0.5 0.8354 1 1 1 >>>>> Sb 0.5 0.5 0.5 0 0 0 >>>>> K_POINTS automatic >>>>> 8 8 8 0 0 0 >>>>> >>>>> /------------------------------------- stress results >>>>> --------------------------------------/ >>>>> >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.77 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 9.48 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 11.91 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 4.78 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -6.89 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -2.65 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 1.31 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 5.44 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 2.47 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -2.82 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -1.30 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.08 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.71 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 1.11 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.70 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.16 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -0.77 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -1.30 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -1.45 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -1.23 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -0.56 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.39 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 1.24 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 1.92 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 2.18 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 2.16 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 1.82 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 1.35 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.75 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> 0.30 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -0.03 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -0.37 >>>>> entering subroutine stress ... >>>>> total stress (Ry/bohr**3) (kbar) P= >>>>> -0.72 >>>>> >>>>> /------------------------------------- force results >>>>> --------------------------------------/ >>>>> >>>>> Total force = 0.072779 Total SCF correction = 0.000066 >>>>> Total force = 0.053372 Total SCF correction = 0.000053 >>>>> Total force = 0.044120 Total SCF correction = 0.000023 >>>>> Total force = 0.045980 Total SCF correction = 0.000024 >>>>> Total force = 0.049875 Total SCF correction = 0.000027 >>>>> Total force = 0.043061 Total SCF correction = 0.000055 >>>>> Total force = 0.033627 Total SCF correction = 0.000027 >>>>> Total force = 0.024939 Total SCF correction = 0.000032 >>>>> Total force = 0.022018 Total SCF correction = 0.000009 >>>>> Total force = 0.015573 Total SCF correction = 0.000049 >>>>> Total force = 0.013346 Total SCF correction = 0.000039 >>>>> Total force = 0.010870 Total SCF correction = 0.000017 >>>>> Total force = 0.010344 Total SCF correction = 0.000031 >>>>> Total force = 0.016943 Total SCF correction = 0.000021 >>>>> Total force = 0.015429 Total SCF correction = 0.000031 >>>>> Total force = 0.013450 Total SCF correction = 0.000013 >>>>> Total force = 0.015799 Total SCF correction = 0.000010 >>>>> Total force = 0.023243 Total SCF correction = 0.000032 >>>>> Total force = 0.028594 Total SCF correction = 0.000015 >>>>> Total force = 0.038065 Total SCF correction = 0.000030 >>>>> Total force = 0.044262 Total SCF correction = 0.000073 >>>>> Total force = 0.048789 Total SCF correction = 0.000054 >>>>> Total force = 0.053071 Total SCF correction = 0.000047 >>>>> Total force = 0.057755 Total SCF correction = 0.000030 >>>>> Total force = 0.061205 Total SCF correction = 0.000057 >>>>> Total force = 0.063732 Total SCF correction = 0.000055 >>>>> Total force = 0.065333 Total SCF correction = 0.000069 >>>>> Total force = 0.067697 Total SCF correction = 0.000029 >>>>> Total force = 0.071297 Total SCF correction = 0.000042 >>>>> Total force = 0.075401 Total SCF correction = 0.000020 >>>>> Total force = 0.080403 Total SCF correction = 0.000064 >>>>> Total force = 0.086012 Total SCF correction = 0.000030 >>>>> Total force = 0.091511 Total SCF correction = 0.000033 >>>>> >>>>> >>>>> >>>>> >> ------------------------------------------------------------------------ >> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> Pw_forum at pwscf.org >>>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>>> >>>>> >>>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>> >>>> >>>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From almartinotto at gmail.com Fri Aug 20 22:29:33 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Fri, 20 Aug 2010 17:29:33 -0300 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: <4C6ED219.3020608@sissa.it> References: <4C6E9C7B.7060008@sissa.it> <4C6EC131.1080904@sissa.it> <4C6ED219.3020608@sissa.it> Message-ID: Dear Stefano, Do you have any suggestion to accelerating the convergence? Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli wrote: > so far so good... maybe it's only slow... > I don't recall now exactly how BFGS works but the fact that at each stem > it says > > enthalpy_new < enthalpy_old > > maybe means that it's going downhill without finding a minimum along the > line search and the step is limited by the trust_radius. > maybe you started very far from the minimum or there are rotations of > some rigid units involved ... > > stefano > > Andre Martinotto wrote: > > Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the > values > > of the enthaply. > > > > Best regards, > > Andr? Luis Martinotto > > > > Andre Martinotto > > Email: almartinotto at gmail.com > > Computing Department > > Universidade de Caxias do Sul > > Caxias do Sul - RS, Brazil > > > > enthalpy old = -1018.4377035275 Ry > > enthalpy new = -1018.4494900797 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4494900797 Ry > > enthalpy new = -1018.4568547798 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4568547798 Ry > > enthalpy new = -1018.4624673172 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4624673172 Ry > > enthalpy new = -1018.4675637420 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4675637420 Ry > > enthalpy new = -1018.4745374801 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4745374801 Ry > > enthalpy new = -1018.4787658712 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4787658712 Ry > > enthalpy new = -1018.4839453395 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4839453395 Ry > > enthalpy new = -1018.4906317150 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4906317150 Ry > > enthalpy new = -1018.4927767110 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4927767110 Ry > > enthalpy new = -1018.4939707446 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4939707446 Ry > > enthalpy new = -1018.4946012005 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4946012005 Ry > > enthalpy new = -1018.4951369286 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4951369286 Ry > > enthalpy new = -1018.4955690712 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4955690712 Ry > > enthalpy new = -1018.4961210855 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4961210855 Ry > > enthalpy new = -1018.4964627786 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4964627786 Ry > > enthalpy new = -1018.4971749436 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4971749436 Ry > > enthalpy new = -1018.4985789257 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4985789257 Ry > > enthalpy new = -1018.4996031008 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.4996031008 Ry > > enthalpy new = -1018.5008017865 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5008017865 Ry > > enthalpy new = -1018.5036232518 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5036232518 Ry > > enthalpy new = -1018.5070595112 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5070595112 Ry > > enthalpy new = -1018.5117630729 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5117630729 Ry > > enthalpy new = -1018.5170591719 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5170591719 Ry > > enthalpy new = -1018.5222913399 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5222913399 Ry > > enthalpy new = -1018.5282241124 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5282241124 Ry > > enthalpy new = -1018.5342597827 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5342597827 Ry > > enthalpy new = -1018.5406966898 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5406966898 Ry > > enthalpy new = -1018.5469217329 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5469217329 Ry > > enthalpy new = -1018.5530869862 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5530869862 Ry > > enthalpy new = -1018.5599277199 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5599277199 Ry > > enthalpy new = -1018.5668277117 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5668277117 Ry > > enthalpy new = -1018.5740583719 Ry > > CASE: enthalpy_new < enthalpy_old > > enthalpy old = -1018.5740583719 Ry > > enthalpy new = -1018.5816796313 Ry > > > > ** > > On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli >wrote: > > > > > >> is the enthalpy decreasing during the relaxation ? > >> stefano > >> > >> Andre Martinotto wrote: > >> > >>> Dear Stefano, > >>> > >>> Sorry. I sent the wrong input file. The outputs correspond to the file > >>> below. > >>> > >>> Best regards, > >>> Andr? Luis Martinotto > >>> > >>> Andre Martinotto > >>> Email: almartinotto at gmail.com > >>> Computing Department > >>> Universidade de Caxias do Sul > >>> Caxias do Sul - RS, Brazil > >>> > >>> &CONTROL > >>> title = CoSb3 , > >>> calculation = 'vc-relax', > >>> restart_mode = 'restart', > >>> wf_collect = .true. , > >>> outdir = '/dados/almartin/est2_a' , > >>> wfcdir = '/dados/almartin/est2_a' , > >>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > >>> prefix = 'est1' , > >>> etot_conv_thr = 1.0D-4 , > >>> forc_conv_thr = 1.0D-3 , > >>> tstress = .true. , > >>> tprnfor = .true. > >>> / > >>> &SYSTEM > >>> ibrav = 1, > >>> A = 8.5012 , > >>> nat = 32, > >>> ntyp = 2, > >>> ecutwfc = 30. , > >>> ecutrho = 300 , > >>> input_dft = 'PBE' , > >>> occupations = 'smearing' , > >>> degauss = 0.01 , > >>> smearing = 'marzari-vanderbilt' , > >>> / > >>> &ELECTRONS > >>> conv_thr = 1.0D-9 , > >>> startingpot = 'atomic' , > >>> startingwfc = 'atomic' , > >>> mixing_mode = 'plain' , > >>> mixing_beta = 0.7D0 , > >>> diagonalization = 'david' , > >>> / > >>> &IONS > >>> ion_dynamics = 'bfgs' , > >>> ion_positions = 'default' , > >>> / > >>> &CELL > >>> cell_dynamics = 'bfgs' , > >>> press = 0.D0 , > >>> press_conv_thr = 0.2D0 , > >>> cell_factor = 1.5D0 , > >>> / > >>> ATOMIC_SPECIES > >>> Co 58.93300 Co.pbe-nd-rrkjus.UPF > >>> Sb 121.76000 Sb.pbe-rrkjus.UPF > >>> ATOMIC_POSITIONS crystal > >>> Co 0.25 0.25 0.25 1 1 1 > >>> Co 0.75 0.75 0.25 1 1 1 > >>> Co 0.75 0.25 0.75 1 1 1 > >>> Co 0.25 0.75 0.75 1 1 1 > >>> Co 0.75 0.75 0.75 1 1 1 > >>> Co 0.25 0.25 0.75 1 1 1 > >>> Co 0.25 0.75 0.25 1 1 1 > >>> Co 0.75 0.25 0.25 1 1 1 > >>> Sb 0 0.6646 0.8421 1 1 1 > >>> Sb 0 0.3354 0.8421 1 1 1 > >>> Sb 0 0.6646 0.1579 1 1 1 > >>> Sb 0 0.3354 0.1579 1 1 1 > >>> Sb 0.8421 0 0.6646 1 1 1 > >>> Sb 0.6646 0.8421 0 1 1 1 > >>> Sb 0.8421 0 0.3354 1 1 1 > >>> Sb 0.3354 0.8421 0 1 1 1 > >>> Sb 0.1579 0 0.6646 1 1 1 > >>> Sb 0.6646 0.1579 0 1 1 1 > >>> Sb 0.1579 0 0.3354 1 1 1 > >>> Sb 0. 0. 0. 0 0 0 > >>> Sb 0.5 0.1646 0.3421 1 1 1 > >>> Sb 0.5 0.8354 0.3421 1 1 1 > >>> Sb 0.5 0.1646 0.6579 1 1 1 > >>> Sb 0.5 0.8354 0.6579 1 1 1 > >>> Sb 0.3421 0.5 0.1646 1 1 1 > >>> Sb 0.1646 0.3421 0.5 1 1 1 > >>> Sb 0.3421 0.5 0.8354 1 1 1 > >>> Sb 0.8354 0.3421 0.5 1 1 1 > >>> Sb 0.6579 0.5 0.1646 1 1 1 > >>> Sb 0.1646 0.6579 0.5 1 1 1 > >>> Sb 0.6579 0.5 0.8354 1 1 1 > >>> Sb 0.5 0.5 0.5 0 0 0 > >>> K_POINTS automatic > >>> 8 8 8 0 0 0 > >>> > >>> > >>> > >>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli < > >>> > >> degironc at sissa.it>wrote: > >> > >>> > >>>> you ARE NOT making a vc-relaxation unless you specify > >>>> calculation='vc-relax' > >>>> stefano > >>>> > >>>> Andre Martinotto wrote: > >>>> > >>>> > >>>>> Dear all, > >>>>> > >>>>> I'm trying to make a vc-relax optimization of a structure with > >>>>> > >> vacancies, > >> > >>>>> but I'm having some problems for convergence. I have a problem with > >>>>> > >>>>> > >>>> forces > >>>> > >>>> > >>>>> convergence. Below the input file as are the force and stress > results. > >>>>> > >>>>> Someone would have some suggestion to solve this problem? > >>>>> > >>>>> Thanks! > >>>>> > >>>>> Best regards, > >>>>> Andr? Luis Martinotto > >>>>> > >>>>> Andre Martinotto > >>>>> Email: almartinotto at gmail.com > >>>>> Computing Department > >>>>> Universidade de Caxias do Sul > >>>>> Caxias do Sul - RS, Brazil > >>>>> > >>>>> > >>>>> > >>>>> > >>>>> /------------------------------------- input file > >>>>> ---------------------------------------/ > >>>>> &CONTROL > >>>>> title = CoSb3 , > >>>>> calculation = 'relax', > >>>>> restart_mode = 'restart', > >>>>> wf_collect = .true. , > >>>>> outdir = '/dados/almartin/est2_a' , > >>>>> wfcdir = '/dados/almartin/est2_a' , > >>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > >>>>> prefix = 'est1' , > >>>>> etot_conv_thr = 1.0D-4 , > >>>>> forc_conv_thr = 1.0D-3 , > >>>>> tstress = .true. , > >>>>> tprnfor = .true. > >>>>> / > >>>>> &SYSTEM > >>>>> ibrav = 1, > >>>>> A = 8.5012 , > >>>>> nat = 32, > >>>>> ntyp = 2, > >>>>> ecutwfc = 30. , > >>>>> ecutrho = 300 , > >>>>> input_dft = 'PBE' , > >>>>> occupations = 'smearing' , > >>>>> degauss = 0.01 , > >>>>> smearing = 'marzari-vanderbilt' , > >>>>> / > >>>>> &ELECTRONS > >>>>> conv_thr = 1.0D-9 , > >>>>> startingpot = 'atomic' , > >>>>> startingwfc = 'atomic' , > >>>>> mixing_mode = 'plain' , > >>>>> mixing_beta = 0.7D0 , > >>>>> diagonalization = 'david' , > >>>>> / > >>>>> &IONS > >>>>> ion_dynamics = 'bfgs' , > >>>>> ion_positions = 'default' , > >>>>> / > >>>>> &CELL > >>>>> cell_dynamics = 'bfgs' , > >>>>> press = 0.D0 , > >>>>> press_conv_thr = 0.2D0 , > >>>>> cell_factor = 1.5D0 , > >>>>> / > >>>>> ATOMIC_SPECIES > >>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF > >>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF > >>>>> ATOMIC_POSITIONS crystal > >>>>> Co 0.25 0.25 0.25 1 1 1 > >>>>> Co 0.75 0.75 0.25 1 1 1 > >>>>> Co 0.75 0.25 0.75 1 1 1 > >>>>> Co 0.25 0.75 0.75 1 1 1 > >>>>> Co 0.75 0.75 0.75 1 1 1 > >>>>> Co 0.25 0.25 0.75 1 1 1 > >>>>> Co 0.25 0.75 0.25 1 1 1 > >>>>> Co 0.75 0.25 0.25 1 1 1 > >>>>> Sb 0 0.6646 0.8421 1 1 1 > >>>>> Sb 0 0.3354 0.8421 1 1 1 > >>>>> Sb 0 0.6646 0.1579 1 1 1 > >>>>> Sb 0 0.3354 0.1579 1 1 1 > >>>>> Sb 0.8421 0 0.6646 1 1 1 > >>>>> Sb 0.6646 0.8421 0 1 1 1 > >>>>> Sb 0.8421 0 0.3354 1 1 1 > >>>>> Sb 0.3354 0.8421 0 1 1 1 > >>>>> Sb 0.1579 0 0.6646 1 1 1 > >>>>> Sb 0.6646 0.1579 0 1 1 1 > >>>>> Sb 0.1579 0 0.3354 1 1 1 > >>>>> Sb 0. 0. 0. 0 0 0 > >>>>> Sb 0.5 0.1646 0.3421 1 1 1 > >>>>> Sb 0.5 0.8354 0.3421 1 1 1 > >>>>> Sb 0.5 0.1646 0.6579 1 1 1 > >>>>> Sb 0.5 0.8354 0.6579 1 1 1 > >>>>> Sb 0.3421 0.5 0.1646 1 1 1 > >>>>> Sb 0.1646 0.3421 0.5 1 1 1 > >>>>> Sb 0.3421 0.5 0.8354 1 1 1 > >>>>> Sb 0.8354 0.3421 0.5 1 1 1 > >>>>> Sb 0.6579 0.5 0.1646 1 1 1 > >>>>> Sb 0.1646 0.6579 0.5 1 1 1 > >>>>> Sb 0.6579 0.5 0.8354 1 1 1 > >>>>> Sb 0.5 0.5 0.5 0 0 0 > >>>>> K_POINTS automatic > >>>>> 8 8 8 0 0 0 > >>>>> > >>>>> /------------------------------------- stress results > >>>>> --------------------------------------/ > >>>>> > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.77 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 9.48 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 11.91 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 4.78 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -6.89 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -2.65 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.31 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 5.44 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 2.47 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -2.82 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.30 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.08 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.71 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.11 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.70 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.16 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.77 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.30 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.45 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.23 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.56 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.39 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.24 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.92 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 2.18 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 2.16 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.82 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.35 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.75 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.30 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.03 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.37 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.72 > >>>>> > >>>>> /------------------------------------- force results > >>>>> --------------------------------------/ > >>>>> > >>>>> Total force = 0.072779 Total SCF correction = > 0.000066 > >>>>> Total force = 0.053372 Total SCF correction = > 0.000053 > >>>>> Total force = 0.044120 Total SCF correction = > 0.000023 > >>>>> Total force = 0.045980 Total SCF correction = > 0.000024 > >>>>> Total force = 0.049875 Total SCF correction = > 0.000027 > >>>>> Total force = 0.043061 Total SCF correction = > 0.000055 > >>>>> Total force = 0.033627 Total SCF correction = > 0.000027 > >>>>> Total force = 0.024939 Total SCF correction = > 0.000032 > >>>>> Total force = 0.022018 Total SCF correction = > 0.000009 > >>>>> Total force = 0.015573 Total SCF correction = > 0.000049 > >>>>> Total force = 0.013346 Total SCF correction = > 0.000039 > >>>>> Total force = 0.010870 Total SCF correction = > 0.000017 > >>>>> Total force = 0.010344 Total SCF correction = > 0.000031 > >>>>> Total force = 0.016943 Total SCF correction = > 0.000021 > >>>>> Total force = 0.015429 Total SCF correction = > 0.000031 > >>>>> Total force = 0.013450 Total SCF correction = > 0.000013 > >>>>> Total force = 0.015799 Total SCF correction = > 0.000010 > >>>>> Total force = 0.023243 Total SCF correction = > 0.000032 > >>>>> Total force = 0.028594 Total SCF correction = > 0.000015 > >>>>> Total force = 0.038065 Total SCF correction = > 0.000030 > >>>>> Total force = 0.044262 Total SCF correction = > 0.000073 > >>>>> Total force = 0.048789 Total SCF correction = > 0.000054 > >>>>> Total force = 0.053071 Total SCF correction = > 0.000047 > >>>>> Total force = 0.057755 Total SCF correction = > 0.000030 > >>>>> Total force = 0.061205 Total SCF correction = > 0.000057 > >>>>> Total force = 0.063732 Total SCF correction = > 0.000055 > >>>>> Total force = 0.065333 Total SCF correction = > 0.000069 > >>>>> Total force = 0.067697 Total SCF correction = > 0.000029 > >>>>> Total force = 0.071297 Total SCF correction = > 0.000042 > >>>>> Total force = 0.075401 Total SCF correction = > 0.000020 > >>>>> Total force = 0.080403 Total SCF correction = > 0.000064 > >>>>> Total force = 0.086012 Total SCF correction = > 0.000030 > >>>>> Total force = 0.091511 Total SCF correction = > 0.000033 > >>>>> > >>>>> > >>>>> > >>>>> > >> ------------------------------------------------------------------------ > >> > >>>>> _______________________________________________ > >>>>> Pw_forum mailing list > >>>>> Pw_forum at pwscf.org > >>>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>>> > >>>>> > >>>>> > >>>> _______________________________________________ > >>>> Pw_forum mailing list > >>>> Pw_forum at pwscf.org > >>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>> > >>>> > >>>> > >>> > ------------------------------------------------------------------------ > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >>> > >>> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/bd34ace0/attachment-0001.htm From ttduyle at gmail.com Fri Aug 20 22:50:16 2010 From: ttduyle at gmail.com (Duy Le) Date: Fri, 20 Aug 2010 16:50:16 -0400 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: References: <4C6E9C7B.7060008@sissa.it> <4C6EC131.1080904@sissa.it> <4C6ED219.3020608@sissa.it> Message-ID: 1. You have 32 atoms: seems like you don't have any vacancy in the system (forgive me if I am wrong) 2. You should have more significant numbers for coordinates of Sb. 3. Before doing a vc-relax with impurities, I would start with optimizing structure first. Hope those help! -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Aug 20, 2010 at 4:29 PM, Andre Martinotto wrote: > Dear Stefano, > > Do you have any suggestion to accelerating the convergence? > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > > > On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli > wrote: >> >> so far so good... ?maybe it's only slow... >> I don't recall now exactly how BFGS works but the fact that at each stem >> it says >> >> enthalpy_new < enthalpy_old >> >> maybe means that it's going downhill without finding a minimum along the >> line search and the step is limited by the trust_radius. >> maybe you started very far ?from the ?minimum or there are rotations of >> some rigid units involved ... >> >> stefano >> >> Andre Martinotto wrote: >> > Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the >> > values >> > of the ?enthaply. >> > >> > Best regards, >> > Andr? Luis Martinotto >> > >> > Andre Martinotto >> > Email: almartinotto at gmail.com >> > Computing Department >> > Universidade de Caxias do Sul >> > Caxias do Sul - RS, Brazil >> > >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4377035275 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4494900797 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4494900797 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4568547798 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4568547798 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4624673172 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4624673172 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4675637420 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4675637420 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4745374801 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4745374801 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4787658712 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4787658712 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4839453395 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4839453395 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4906317150 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4906317150 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4927767110 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4927767110 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4939707446 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4939707446 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4946012005 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4946012005 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4951369286 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4951369286 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4955690712 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4955690712 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4961210855 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4961210855 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4964627786 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4964627786 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4971749436 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4971749436 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4985789257 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4985789257 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4996031008 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4996031008 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5008017865 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5008017865 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5036232518 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5036232518 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5070595112 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5070595112 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5117630729 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5117630729 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5170591719 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5170591719 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5222913399 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5222913399 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5282241124 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5282241124 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5342597827 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5342597827 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5406966898 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5406966898 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5469217329 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5469217329 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5530869862 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5530869862 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5599277199 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5599277199 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5668277117 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5668277117 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5740583719 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5740583719 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5816796313 Ry >> > >> > ** >> > On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli >> > wrote: >> > >> > >> >> is the enthalpy decreasing during the relaxation ? >> >> stefano >> >> >> >> Andre Martinotto wrote: >> >> >> >>> Dear Stefano, >> >>> >> >>> Sorry. ?I sent the wrong input file. The outputs correspond to the >> >>> file >> >>> below. >> >>> >> >>> Best regards, >> >>> Andr? Luis Martinotto >> >>> >> >>> Andre Martinotto >> >>> Email: almartinotto at gmail.com >> >>> Computing Department >> >>> Universidade de Caxias do Sul >> >>> Caxias do Sul - RS, Brazil >> >>> >> >>> &CONTROL >> >>> ? ? ? ? ? ? ? ? ? ? ? ?title = CoSb3 , >> >>> ? ? ? ? ? ? ? ? ?calculation = 'vc-relax', >> >>> ? ? ? ? ? ? ? ? restart_mode = 'restart', >> >>> ? ? ? ? ? ? ? ? ? wf_collect = .true. , >> >>> ? ? ? ? ? ? ? ? ? ? ? outdir = '/dados/almartin/est2_a' , >> >>> ? ? ? ? ? ? ? ? ? ? ? wfcdir = '/dados/almartin/est2_a' , >> >>> ? ? ? ? ? ? ? ? ? pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >> >>> ? ? ? ? ? ? ? ? ? ? ? prefix = 'est1' , >> >>> ? ? ? ? ? ? ? ?etot_conv_thr = 1.0D-4 , >> >>> ? ? ? ? ? ? ? ?forc_conv_thr = 1.0D-3 , >> >>> ? ? ? ? ? ? ? ? ? ? ?tstress = .true. , >> >>> ? ? ? ? ? ? ? ? ? ? ?tprnfor = .true. >> >>> ?/ >> >>> ?&SYSTEM >> >>> ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 1, >> >>> ? ? ? ? ? ? ? ? ? ? ? ? ? ?A = 8.5012 , >> >>> ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 32, >> >>> ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 2, >> >>> ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 30. , >> >>> ? ? ? ? ? ? ? ? ? ? ?ecutrho = 300 , >> >>> ? ? ? ? ? ? ? ? ? ? ?input_dft = 'PBE' , >> >>> ? ? ? ? ? ? ? ? ?occupations = 'smearing' , >> >>> ? ? ? ? ? ? ? ? ? ? ?degauss = 0.01 , >> >>> ? ? ? ? ? ? ? ? ? ? smearing = 'marzari-vanderbilt' , >> >>> ?/ >> >>> ?&ELECTRONS >> >>> ? ? ? ? ? ? ? ? ? ? conv_thr = 1.0D-9 , >> >>> ? ? ? ? ? ? ? ? ?startingpot = 'atomic' , >> >>> ? ? ? ? ? ? ? ? ?startingwfc = 'atomic' , >> >>> ? ? ? ? ? ? ? ? ?mixing_mode = 'plain' , >> >>> ? ? ? ? ? ? ? ? ?mixing_beta = 0.7D0 , >> >>> ? ? ? ? ? ? ?diagonalization = 'david' , >> >>> ?/ >> >>> ?&IONS >> >>> ? ? ? ? ? ? ? ? ion_dynamics = 'bfgs' , >> >>> ? ? ? ? ? ? ? ?ion_positions = 'default' , >> >>> ?/ >> >>> ?&CELL >> >>> ? ? ? ? ? ? ? ?cell_dynamics = 'bfgs' , >> >>> ? ? ? ? ? ? ? ? ? ? ? ?press = 0.D0 , >> >>> ? ? ? ? ? ? ? press_conv_thr = 0.2D0 , >> >>> ? ? ? ? ? ? ? ? ?cell_factor = 1.5D0 , >> >>> ?/ >> >>> ATOMIC_SPECIES >> >>> ? ?Co ? 58.93300 ?Co.pbe-nd-rrkjus.UPF >> >>> ? ?Sb ?121.76000 ?Sb.pbe-rrkjus.UPF >> >>> ATOMIC_POSITIONS crystal >> >>> Co ? ? ?0.25 ? ?0.25 ? ?0.25 ? ?1 1 1 >> >>> Co ? ? ?0.75 ? ?0.75 ? ?0.25 ? ?1 1 1 >> >>> Co ? ? ?0.75 ? ?0.25 ? ?0.75 ? ?1 1 1 >> >>> Co ? ? ?0.25 ? ?0.75 ? ?0.75 ? ?1 1 1 >> >>> Co ? ? ?0.75 ? ?0.75 ? ?0.75 ? ?1 1 1 >> >>> Co ? ? ?0.25 ? ?0.25 ? ?0.75 ? ?1 1 1 >> >>> Co ? ? ?0.25 ? ?0.75 ? ?0.25 ? ?1 1 1 >> >>> Co ? ? ?0.75 ? ?0.25 ? ?0.25 ? ?1 1 1 >> >>> Sb ? ? ?0 ? ? ? 0.6646 ?0.8421 ?1 1 1 >> >>> Sb ? ? ?0 ? ? ? 0.3354 ?0.8421 ?1 1 1 >> >>> Sb ? ? ?0 ? ? ? 0.6646 ?0.1579 ?1 1 1 >> >>> Sb ? ? ?0 ? ? ? 0.3354 ?0.1579 ?1 1 1 >> >>> Sb ? ? ?0.8421 ?0 ? ? ? 0.6646 ?1 1 1 >> >>> Sb ? ? ?0.6646 ?0.8421 ?0 ? ? ? 1 1 1 >> >>> Sb ? ? ?0.8421 ?0 ? ? ? 0.3354 ?1 1 1 >> >>> Sb ? ? ?0.3354 ?0.8421 ?0 ? ? ? 1 1 1 >> >>> Sb ? ? ?0.1579 ?0 ? ? ? 0.6646 ?1 1 1 >> >>> Sb ? ? ?0.6646 ?0.1579 ?0 ? ? ? 1 1 1 >> >>> Sb ? ? ?0.1579 ?0 ? ? ? 0.3354 ?1 1 1 >> >>> Sb ? ? ?0. ?0. ?0. ? ? ? 0 0 0 >> >>> Sb ? ? ?0.5 ? ? 0.1646 ?0.3421 ?1 1 1 >> >>> Sb ? ? ?0.5 ? ? 0.8354 ?0.3421 ?1 1 1 >> >>> Sb ? ? ?0.5 ? ? 0.1646 ?0.6579 ?1 1 1 >> >>> Sb ? ? ?0.5 ? ? 0.8354 ?0.6579 ?1 1 1 >> >>> Sb ? ? ?0.3421 ?0.5 ? ? 0.1646 ?1 1 1 >> >>> Sb ? ? ?0.1646 ?0.3421 ?0.5 ? ? 1 1 1 >> >>> Sb ? ? ?0.3421 ?0.5 ? ? 0.8354 ?1 1 1 >> >>> Sb ? ? ?0.8354 ?0.3421 ?0.5 ? ? 1 1 1 >> >>> Sb ? ? ?0.6579 ?0.5 ? ? 0.1646 ?1 1 1 >> >>> Sb ? ? ?0.1646 ?0.6579 ?0.5 ? ? 1 1 1 >> >>> Sb ? ? ?0.6579 ?0.5 ? ? 0.8354 ?1 1 1 >> >>> Sb ? ? ?0.5 ?0.5 ?0.5 ? ? 0 0 0 >> >>> K_POINTS automatic >> >>> ? 8 8 8 0 0 0 >> >>> >> >>> >> >>> >> >>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli < >> >>> >> >> degironc at sissa.it>wrote: >> >> >> >>> >> >>>> you ARE NOT making a vc-relaxation unless you specify >> >>>> calculation='vc-relax' >> >>>> stefano >> >>>> >> >>>> Andre Martinotto wrote: >> >>>> >> >>>> >> >>>>> Dear all, >> >>>>> >> >>>>> I'm trying to make a vc-relax optimization of a structure with >> >>>>> >> >> vacancies, >> >> >> >>>>> but I'm having some problems for convergence. I have a problem with >> >>>>> >> >>>>> >> >>>> forces >> >>>> >> >>>> >> >>>>> convergence. Below the input file as are the force and stress >> >>>>> results. >> >>>>> >> >>>>> Someone would have some suggestion to solve this problem? >> >>>>> >> >>>>> Thanks! >> >>>>> >> >>>>> Best regards, >> >>>>> Andr? Luis Martinotto >> >>>>> >> >>>>> Andre Martinotto >> >>>>> Email: almartinotto at gmail.com >> >>>>> Computing Department >> >>>>> Universidade de Caxias do Sul >> >>>>> Caxias do Sul - RS, Brazil >> >>>>> >> >>>>> >> >>>>> >> >>>>> >> >>>>> /------------------------------------- input file >> >>>>> ---------------------------------------/ >> >>>>> ?&CONTROL >> >>>>> ? ? ? ? ? ? ? ? ? ? ? ?title = CoSb3 , >> >>>>> ? ? ? ? ? ? ? ? ?calculation = 'relax', >> >>>>> ? ? ? ? ? ? ? ? restart_mode = 'restart', >> >>>>> ? ? ? ? ? ? ? ? ? wf_collect = .true. , >> >>>>> ? ? ? ? ? ? ? ? ? ? ? outdir = '/dados/almartin/est2_a' , >> >>>>> ? ? ? ? ? ? ? ? ? ? ? wfcdir = '/dados/almartin/est2_a' , >> >>>>> ? ? ? ? ? ? ? ? ? pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >> >>>>> ? ? ? ? ? ? ? ? ? ? ? prefix = 'est1' , >> >>>>> ? ? ? ? ? ? ? ?etot_conv_thr = 1.0D-4 , >> >>>>> ? ? ? ? ? ? ? ?forc_conv_thr = 1.0D-3 , >> >>>>> ? ? ? ? ? ? ? ? ? ? ?tstress = .true. , >> >>>>> ? ? ? ? ? ? ? ? ? ? ?tprnfor = .true. >> >>>>> ?/ >> >>>>> ?&SYSTEM >> >>>>> ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 1, >> >>>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ?A = 8.5012 , >> >>>>> ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 32, >> >>>>> ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 2, >> >>>>> ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 30. , >> >>>>> ? ? ? ? ? ? ? ? ? ? ?ecutrho = 300 , >> >>>>> ? ? ? ? ? ? ? ? ? ? ?input_dft = 'PBE' , >> >>>>> ? ? ? ? ? ? ? ? ?occupations = 'smearing' , >> >>>>> ? ? ? ? ? ? ? ? ? ? ?degauss = 0.01 , >> >>>>> ? ? ? ? ? ? ? ? ? ? smearing = 'marzari-vanderbilt' , >> >>>>> ?/ >> >>>>> ?&ELECTRONS >> >>>>> ? ? ? ? ? ? ? ? ? ? conv_thr = 1.0D-9 , >> >>>>> ? ? ? ? ? ? ? ? ?startingpot = 'atomic' , >> >>>>> ? ? ? ? ? ? ? ? ?startingwfc = 'atomic' , >> >>>>> ? ? ? ? ? ? ? ? ?mixing_mode = 'plain' , >> >>>>> ? ? ? ? ? ? ? ? ?mixing_beta = 0.7D0 , >> >>>>> ? ? ? ? ? ? ?diagonalization = 'david' , >> >>>>> ?/ >> >>>>> ?&IONS >> >>>>> ? ? ? ? ? ? ? ? ion_dynamics = 'bfgs' , >> >>>>> ? ? ? ? ? ? ? ?ion_positions = 'default' , >> >>>>> ?/ >> >>>>> &CELL >> >>>>> ? ? ? ? ? ? ? ?cell_dynamics = 'bfgs' , >> >>>>> ? ? ? ? ? ? ? ? ? ? ? ?press = 0.D0 , >> >>>>> ? ? ? ? ? ? ? press_conv_thr = 0.2D0 , >> >>>>> ? ? ? ? ? ? ? ? ?cell_factor = 1.5D0 , >> >>>>> ?/ >> >>>>> ATOMIC_SPECIES >> >>>>> ? ?Co ? 58.93300 ?Co.pbe-nd-rrkjus.UPF >> >>>>> ? ?Sb ?121.76000 ?Sb.pbe-rrkjus.UPF >> >>>>> ATOMIC_POSITIONS crystal >> >>>>> Co ? ? ?0.25 ? ?0.25 ? ?0.25 ? ?1 1 1 >> >>>>> Co ? ? ?0.75 ? ?0.75 ? ?0.25 ? ?1 1 1 >> >>>>> Co ? ? ?0.75 ? ?0.25 ? ?0.75 ? ?1 1 1 >> >>>>> Co ? ? ?0.25 ? ?0.75 ? ?0.75 ? ?1 1 1 >> >>>>> Co ? ? ?0.75 ? ?0.75 ? ?0.75 ? ?1 1 1 >> >>>>> Co ? ? ?0.25 ? ?0.25 ? ?0.75 ? ?1 1 1 >> >>>>> Co ? ? ?0.25 ? ?0.75 ? ?0.25 ? ?1 1 1 >> >>>>> Co ? ? ?0.75 ? ?0.25 ? ?0.25 ? ?1 1 1 >> >>>>> Sb ? ? ?0 ? ? ? 0.6646 ?0.8421 ?1 1 1 >> >>>>> Sb ? ? ?0 ? ? ? 0.3354 ?0.8421 ?1 1 1 >> >>>>> Sb ? ? ?0 ? ? ? 0.6646 ?0.1579 ?1 1 1 >> >>>>> Sb ? ? ?0 ? ? ? 0.3354 ?0.1579 ?1 1 1 >> >>>>> Sb ? ? ?0.8421 ?0 ? ? ? 0.6646 ?1 1 1 >> >>>>> Sb ? ? ?0.6646 ?0.8421 ?0 ? ? ? 1 1 1 >> >>>>> Sb ? ? ?0.8421 ?0 ? ? ? 0.3354 ?1 1 1 >> >>>>> Sb ? ? ?0.3354 ?0.8421 ?0 ? ? ? 1 1 1 >> >>>>> Sb ? ? ?0.1579 ?0 ? ? ? 0.6646 ?1 1 1 >> >>>>> Sb ? ? ?0.6646 ?0.1579 ?0 ? ? ? 1 1 1 >> >>>>> Sb ? ? ?0.1579 ?0 ? ? ? 0.3354 ?1 1 1 >> >>>>> Sb ? ? ?0. ?0. ?0. ? ? ? ? ? 0 0 0 >> >>>>> Sb ? ? ?0.5 ? ? 0.1646 ?0.3421 ?1 1 1 >> >>>>> Sb ? ? ?0.5 ? ? 0.8354 ?0.3421 ?1 1 1 >> >>>>> Sb ? ? ?0.5 ? ? 0.1646 ?0.6579 ?1 1 1 >> >>>>> Sb ? ? ?0.5 ? ? 0.8354 ?0.6579 ?1 1 1 >> >>>>> Sb ? ? ?0.3421 ?0.5 ? ? 0.1646 ?1 1 1 >> >>>>> Sb ? ? ?0.1646 ?0.3421 ?0.5 ? ? 1 1 1 >> >>>>> Sb ? ? ?0.3421 ?0.5 ? ? 0.8354 ?1 1 1 >> >>>>> Sb ? ? ?0.8354 ?0.3421 ?0.5 ? ? 1 1 1 >> >>>>> Sb ? ? ?0.6579 ?0.5 ? ? 0.1646 ?1 1 1 >> >>>>> Sb ? ? ?0.1646 ?0.6579 ?0.5 ? ? 1 1 1 >> >>>>> Sb ? ? ?0.6579 ?0.5 ? ? 0.8354 ?1 1 1 >> >>>>> Sb ? ? ?0.5 ?0.5 ?0.5 ? ? ? ? 0 0 0 >> >>>>> K_POINTS automatic >> >>>>> ? 8 8 8 0 0 0 >> >>>>> >> >>>>> /------------------------------------- stress results >> >>>>> --------------------------------------/ >> >>>>> >> >>>>> ? ? entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.77 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 9.48 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 11.91 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 4.78 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -6.89 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -2.65 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 1.31 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 5.44 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 2.47 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -2.82 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -1.30 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.08 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.71 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 1.11 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.70 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.16 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -0.77 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -1.30 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -1.45 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -1.23 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -0.56 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.39 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 1.24 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 1.92 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 2.18 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 2.16 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 1.82 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 1.35 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.75 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> 0.30 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -0.03 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -0.37 >> >>>>> ? ? ?entering subroutine stress ... >> >>>>> ? ? ? ? ? total ? stress ?(Ry/bohr**3) ? ? ? ? ? ? ? ? ? (kbar) >> >>>>> P= >> >>>>> -0.72 >> >>>>> >> >>>>> /------------------------------------- force results >> >>>>> --------------------------------------/ >> >>>>> >> >>>>> ? ? ?Total force = ? ? 0.072779 ? ? Total SCF correction = >> >>>>> 0.000066 >> >>>>> ? ? ?Total force = ? ? 0.053372 ? ? Total SCF correction = >> >>>>> 0.000053 >> >>>>> ? ? ?Total force = ? ? 0.044120 ? ? Total SCF correction = >> >>>>> 0.000023 >> >>>>> ? ? ?Total force = ? ? 0.045980 ? ? Total SCF correction = >> >>>>> 0.000024 >> >>>>> ? ? ?Total force = ? ? 0.049875 ? ? Total SCF correction = >> >>>>> 0.000027 >> >>>>> ? ? ?Total force = ? ? 0.043061 ? ? Total SCF correction = >> >>>>> 0.000055 >> >>>>> ? ? ?Total force = ? ? 0.033627 ? ? Total SCF correction = >> >>>>> 0.000027 >> >>>>> ? ? ?Total force = ? ? 0.024939 ? ? Total SCF correction = >> >>>>> 0.000032 >> >>>>> ? ? ?Total force = ? ? 0.022018 ? ? Total SCF correction = >> >>>>> 0.000009 >> >>>>> ? ? ?Total force = ? ? 0.015573 ? ? Total SCF correction = >> >>>>> 0.000049 >> >>>>> ? ? ?Total force = ? ? 0.013346 ? ? Total SCF correction = >> >>>>> 0.000039 >> >>>>> ? ? ?Total force = ? ? 0.010870 ? ? Total SCF correction = >> >>>>> 0.000017 >> >>>>> ? ? ?Total force = ? ? 0.010344 ? ? Total SCF correction = >> >>>>> 0.000031 >> >>>>> ? ? ?Total force = ? ? 0.016943 ? ? Total SCF correction = >> >>>>> 0.000021 >> >>>>> ? ? ?Total force = ? ? 0.015429 ? ? Total SCF correction = >> >>>>> 0.000031 >> >>>>> ? ? ?Total force = ? ? 0.013450 ? ? Total SCF correction = >> >>>>> 0.000013 >> >>>>> ? ? ?Total force = ? ? 0.015799 ? ? Total SCF correction = >> >>>>> 0.000010 >> >>>>> ? ? ?Total force = ? ? 0.023243 ? ? Total SCF correction = >> >>>>> 0.000032 >> >>>>> ? ? ?Total force = ? ? 0.028594 ? ? Total SCF correction = >> >>>>> 0.000015 >> >>>>> ? ? ?Total force = ? ? 0.038065 ? ? Total SCF correction = >> >>>>> 0.000030 >> >>>>> ? ? ?Total force = ? ? 0.044262 ? ? Total SCF correction = >> >>>>> 0.000073 >> >>>>> ? ? ?Total force = ? ? 0.048789 ? ? Total SCF correction = >> >>>>> 0.000054 >> >>>>> ? ? ?Total force = ? ? 0.053071 ? ? Total SCF correction = >> >>>>> 0.000047 >> >>>>> ? ? ?Total force = ? ? 0.057755 ? ? Total SCF correction = >> >>>>> 0.000030 >> >>>>> ? ? ?Total force = ? ? 0.061205 ? ? Total SCF correction = >> >>>>> 0.000057 >> >>>>> ? ? ?Total force = ? ? 0.063732 ? ? Total SCF correction = >> >>>>> 0.000055 >> >>>>> ? ? ?Total force = ? ? 0.065333 ? ? Total SCF correction = >> >>>>> 0.000069 >> >>>>> ? ? ?Total force = ? ? 0.067697 ? ? Total SCF correction = >> >>>>> 0.000029 >> >>>>> ? ? ?Total force = ? ? 0.071297 ? ? Total SCF correction = >> >>>>> 0.000042 >> >>>>> ? ? ?Total force = ? ? 0.075401 ? ? Total SCF correction = >> >>>>> 0.000020 >> >>>>> ? ? ?Total force = ? ? 0.080403 ? ? Total SCF correction = >> >>>>> 0.000064 >> >>>>> ? ? ?Total force = ? ? 0.086012 ? ? Total SCF correction = >> >>>>> 0.000030 >> >>>>> ? ? ?Total force = ? ? 0.091511 ? ? Total SCF correction = >> >>>>> 0.000033 >> >>>>> >> >>>>> >> >>>>> >> >>>>> >> >> >> >> ------------------------------------------------------------------------ >> >> >> >>>>> _______________________________________________ >> >>>>> Pw_forum mailing list >> >>>>> Pw_forum at pwscf.org >> >>>>> http://www.democritos.it/mailman/listinfo/pw_forum >> >>>>> >> >>>>> >> >>>>> >> >>>> _______________________________________________ >> >>>> Pw_forum mailing list >> >>>> Pw_forum at pwscf.org >> >>>> http://www.democritos.it/mailman/listinfo/pw_forum >> >>>> >> >>>> >> >>>> >> >>> >> >>> ------------------------------------------------------------------------ >> >>> >> >>> _______________________________________________ >> >>> Pw_forum mailing list >> >>> Pw_forum at pwscf.org >> >>> http://www.democritos.it/mailman/listinfo/pw_forum >> >>> >> >>> >> >> _______________________________________________ >> >> Pw_forum mailing list >> >> Pw_forum at pwscf.org >> >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> >> >> > >> > >> > ------------------------------------------------------------------------ >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > From degironc at sissa.it Fri Aug 20 22:58:26 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Fri, 20 Aug 2010 22:58:26 +0200 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: References: <4C6E9C7B.7060008@sissa.it> <4C6EC131.1080904@sissa.it> <4C6ED219.3020608@sissa.it> Message-ID: <4C6EEC72.1080009@sissa.it> Andre Martinotto wrote: > Dear Stefano, > > Do you have any suggestion to accelerating the convergence? > > not really... my impression is that you started far from the equilibrium and the process is taking several iterations but for the time being it is relaxing w/o oscillating or having other troubles. so I would simply continue the relaxation. out of curiosity .... why do you fix TWO Sb atoms ? are 8 8 8 0 0 0 k-points necessary for a 32-atom cell... As suggested by Duy Le, you could start optimizing internal coordinates and cell for a perfect crystal in the fundamental unit cell, which has only a few atoms per cell, test convergence for k-points and cutoff there and only in a second moment build a super-cell (reducing the k-points accordingly) where to introduce a vacancy. stefano > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > > > On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli wrote: > > >> so far so good... maybe it's only slow... >> I don't recall now exactly how BFGS works but the fact that at each stem >> it says >> >> enthalpy_new < enthalpy_old >> >> maybe means that it's going downhill without finding a minimum along the >> line search and the step is limited by the trust_radius. >> maybe you started very far from the minimum or there are rotations of >> some rigid units involved ... >> >> stefano >> >> Andre Martinotto wrote: >> >>> Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the >>> >> values >> >>> of the enthaply. >>> >>> Best regards, >>> Andr? Luis Martinotto >>> >>> Andre Martinotto >>> Email: almartinotto at gmail.com >>> Computing Department >>> Universidade de Caxias do Sul >>> Caxias do Sul - RS, Brazil >>> >>> enthalpy old = -1018.4377035275 Ry >>> enthalpy new = -1018.4494900797 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4494900797 Ry >>> enthalpy new = -1018.4568547798 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4568547798 Ry >>> enthalpy new = -1018.4624673172 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4624673172 Ry >>> enthalpy new = -1018.4675637420 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4675637420 Ry >>> enthalpy new = -1018.4745374801 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4745374801 Ry >>> enthalpy new = -1018.4787658712 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4787658712 Ry >>> enthalpy new = -1018.4839453395 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4839453395 Ry >>> enthalpy new = -1018.4906317150 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4906317150 Ry >>> enthalpy new = -1018.4927767110 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4927767110 Ry >>> enthalpy new = -1018.4939707446 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4939707446 Ry >>> enthalpy new = -1018.4946012005 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4946012005 Ry >>> enthalpy new = -1018.4951369286 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4951369286 Ry >>> enthalpy new = -1018.4955690712 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4955690712 Ry >>> enthalpy new = -1018.4961210855 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4961210855 Ry >>> enthalpy new = -1018.4964627786 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4964627786 Ry >>> enthalpy new = -1018.4971749436 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4971749436 Ry >>> enthalpy new = -1018.4985789257 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4985789257 Ry >>> enthalpy new = -1018.4996031008 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.4996031008 Ry >>> enthalpy new = -1018.5008017865 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5008017865 Ry >>> enthalpy new = -1018.5036232518 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5036232518 Ry >>> enthalpy new = -1018.5070595112 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5070595112 Ry >>> enthalpy new = -1018.5117630729 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5117630729 Ry >>> enthalpy new = -1018.5170591719 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5170591719 Ry >>> enthalpy new = -1018.5222913399 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5222913399 Ry >>> enthalpy new = -1018.5282241124 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5282241124 Ry >>> enthalpy new = -1018.5342597827 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5342597827 Ry >>> enthalpy new = -1018.5406966898 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5406966898 Ry >>> enthalpy new = -1018.5469217329 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5469217329 Ry >>> enthalpy new = -1018.5530869862 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5530869862 Ry >>> enthalpy new = -1018.5599277199 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5599277199 Ry >>> enthalpy new = -1018.5668277117 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5668277117 Ry >>> enthalpy new = -1018.5740583719 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old = -1018.5740583719 Ry >>> enthalpy new = -1018.5816796313 Ry >>> >>> ** >>> On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli >> wrote: >>> >>> >>> >>>> is the enthalpy decreasing during the relaxation ? >>>> stefano >>>> >>>> Andre Martinotto wrote: >>>> >>>> >>>>> Dear Stefano, >>>>> >>>>> Sorry. I sent the wrong input file. The outputs correspond to the file >>>>> below. >>>>> >>>>> Best regards, >>>>> Andr? Luis Martinotto >>>>> >>>>> Andre Martinotto >>>>> Email: almartinotto at gmail.com >>>>> Computing Department >>>>> Universidade de Caxias do Sul >>>>> Caxias do Sul - RS, Brazil >>>>> >>>>> &CONTROL >>>>> title = CoSb3 , >>>>> calculation = 'vc-relax', >>>>> restart_mode = 'restart', >>>>> wf_collect = .true. , >>>>> outdir = '/dados/almartin/est2_a' , >>>>> wfcdir = '/dados/almartin/est2_a' , >>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >>>>> prefix = 'est1' , >>>>> etot_conv_thr = 1.0D-4 , >>>>> forc_conv_thr = 1.0D-3 , >>>>> tstress = .true. , >>>>> tprnfor = .true. >>>>> / >>>>> &SYSTEM >>>>> ibrav = 1, >>>>> A = 8.5012 , >>>>> nat = 32, >>>>> ntyp = 2, >>>>> ecutwfc = 30. , >>>>> ecutrho = 300 , >>>>> input_dft = 'PBE' , >>>>> occupations = 'smearing' , >>>>> degauss = 0.01 , >>>>> smearing = 'marzari-vanderbilt' , >>>>> / >>>>> &ELECTRONS >>>>> conv_thr = 1.0D-9 , >>>>> startingpot = 'atomic' , >>>>> startingwfc = 'atomic' , >>>>> mixing_mode = 'plain' , >>>>> mixing_beta = 0.7D0 , >>>>> diagonalization = 'david' , >>>>> / >>>>> &IONS >>>>> ion_dynamics = 'bfgs' , >>>>> ion_positions = 'default' , >>>>> / >>>>> &CELL >>>>> cell_dynamics = 'bfgs' , >>>>> press = 0.D0 , >>>>> press_conv_thr = 0.2D0 , >>>>> cell_factor = 1.5D0 , >>>>> / >>>>> ATOMIC_SPECIES >>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF >>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF >>>>> ATOMIC_POSITIONS crystal >>>>> Co 0.25 0.25 0.25 1 1 1 >>>>> Co 0.75 0.75 0.25 1 1 1 >>>>> Co 0.75 0.25 0.75 1 1 1 >>>>> Co 0.25 0.75 0.75 1 1 1 >>>>> Co 0.75 0.75 0.75 1 1 1 >>>>> Co 0.25 0.25 0.75 1 1 1 >>>>> Co 0.25 0.75 0.25 1 1 1 >>>>> Co 0.75 0.25 0.25 1 1 1 >>>>> Sb 0 0.6646 0.8421 1 1 1 >>>>> Sb 0 0.3354 0.8421 1 1 1 >>>>> Sb 0 0.6646 0.1579 1 1 1 >>>>> Sb 0 0.3354 0.1579 1 1 1 >>>>> Sb 0.8421 0 0.6646 1 1 1 >>>>> Sb 0.6646 0.8421 0 1 1 1 >>>>> Sb 0.8421 0 0.3354 1 1 1 >>>>> Sb 0.3354 0.8421 0 1 1 1 >>>>> Sb 0.1579 0 0.6646 1 1 1 >>>>> Sb 0.6646 0.1579 0 1 1 1 >>>>> Sb 0.1579 0 0.3354 1 1 1 >>>>> Sb 0. 0. 0. 0 0 0 >>>>> Sb 0.5 0.1646 0.3421 1 1 1 >>>>> Sb 0.5 0.8354 0.3421 1 1 1 >>>>> Sb 0.5 0.1646 0.6579 1 1 1 >>>>> Sb 0.5 0.8354 0.6579 1 1 1 >>>>> Sb 0.3421 0.5 0.1646 1 1 1 >>>>> Sb 0.1646 0.3421 0.5 1 1 1 >>>>> Sb 0.3421 0.5 0.8354 1 1 1 >>>>> Sb 0.8354 0.3421 0.5 1 1 1 >>>>> Sb 0.6579 0.5 0.1646 1 1 1 >>>>> Sb 0.1646 0.6579 0.5 1 1 1 >>>>> Sb 0.6579 0.5 0.8354 1 1 1 >>>>> Sb 0.5 0.5 0.5 0 0 0 >>>>> K_POINTS automatic >>>>> 8 8 8 0 0 0 >>>>> >>>>> >>>>> >>>>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli < >>>>> >>>>> >>>> degironc at sissa.it>wrote: >>>> >>>> >>>>>> you ARE NOT making a vc-relaxation unless you specify >>>>>> calculation='vc-relax' >>>>>> stefano >>>>>> >>>>>> Andre Martinotto wrote: >>>>>> >>>>>> >>>>>> >>>>>>> Dear all, >>>>>>> >>>>>>> I'm trying to make a vc-relax optimization of a structure with >>>>>>> >>>>>>> >>>> vacancies, >>>> >>>> >>>>>>> but I'm having some problems for convergence. I have a problem with >>>>>>> >>>>>>> >>>>>>> >>>>>> forces >>>>>> >>>>>> >>>>>> >>>>>>> convergence. Below the input file as are the force and stress >>>>>>> >> results. >> >>>>>>> Someone would have some suggestion to solve this problem? >>>>>>> >>>>>>> Thanks! >>>>>>> >>>>>>> Best regards, >>>>>>> Andr? Luis Martinotto >>>>>>> >>>>>>> Andre Martinotto >>>>>>> Email: almartinotto at gmail.com >>>>>>> Computing Department >>>>>>> Universidade de Caxias do Sul >>>>>>> Caxias do Sul - RS, Brazil >>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>>> /------------------------------------- input file >>>>>>> ---------------------------------------/ >>>>>>> &CONTROL >>>>>>> title = CoSb3 , >>>>>>> calculation = 'relax', >>>>>>> restart_mode = 'restart', >>>>>>> wf_collect = .true. , >>>>>>> outdir = '/dados/almartin/est2_a' , >>>>>>> wfcdir = '/dados/almartin/est2_a' , >>>>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >>>>>>> prefix = 'est1' , >>>>>>> etot_conv_thr = 1.0D-4 , >>>>>>> forc_conv_thr = 1.0D-3 , >>>>>>> tstress = .true. , >>>>>>> tprnfor = .true. >>>>>>> / >>>>>>> &SYSTEM >>>>>>> ibrav = 1, >>>>>>> A = 8.5012 , >>>>>>> nat = 32, >>>>>>> ntyp = 2, >>>>>>> ecutwfc = 30. , >>>>>>> ecutrho = 300 , >>>>>>> input_dft = 'PBE' , >>>>>>> occupations = 'smearing' , >>>>>>> degauss = 0.01 , >>>>>>> smearing = 'marzari-vanderbilt' , >>>>>>> / >>>>>>> &ELECTRONS >>>>>>> conv_thr = 1.0D-9 , >>>>>>> startingpot = 'atomic' , >>>>>>> startingwfc = 'atomic' , >>>>>>> mixing_mode = 'plain' , >>>>>>> mixing_beta = 0.7D0 , >>>>>>> diagonalization = 'david' , >>>>>>> / >>>>>>> &IONS >>>>>>> ion_dynamics = 'bfgs' , >>>>>>> ion_positions = 'default' , >>>>>>> / >>>>>>> &CELL >>>>>>> cell_dynamics = 'bfgs' , >>>>>>> press = 0.D0 , >>>>>>> press_conv_thr = 0.2D0 , >>>>>>> cell_factor = 1.5D0 , >>>>>>> / >>>>>>> ATOMIC_SPECIES >>>>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF >>>>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF >>>>>>> ATOMIC_POSITIONS crystal >>>>>>> Co 0.25 0.25 0.25 1 1 1 >>>>>>> Co 0.75 0.75 0.25 1 1 1 >>>>>>> Co 0.75 0.25 0.75 1 1 1 >>>>>>> Co 0.25 0.75 0.75 1 1 1 >>>>>>> Co 0.75 0.75 0.75 1 1 1 >>>>>>> Co 0.25 0.25 0.75 1 1 1 >>>>>>> Co 0.25 0.75 0.25 1 1 1 >>>>>>> Co 0.75 0.25 0.25 1 1 1 >>>>>>> Sb 0 0.6646 0.8421 1 1 1 >>>>>>> Sb 0 0.3354 0.8421 1 1 1 >>>>>>> Sb 0 0.6646 0.1579 1 1 1 >>>>>>> Sb 0 0.3354 0.1579 1 1 1 >>>>>>> Sb 0.8421 0 0.6646 1 1 1 >>>>>>> Sb 0.6646 0.8421 0 1 1 1 >>>>>>> Sb 0.8421 0 0.3354 1 1 1 >>>>>>> Sb 0.3354 0.8421 0 1 1 1 >>>>>>> Sb 0.1579 0 0.6646 1 1 1 >>>>>>> Sb 0.6646 0.1579 0 1 1 1 >>>>>>> Sb 0.1579 0 0.3354 1 1 1 >>>>>>> Sb 0. 0. 0. 0 0 0 >>>>>>> Sb 0.5 0.1646 0.3421 1 1 1 >>>>>>> Sb 0.5 0.8354 0.3421 1 1 1 >>>>>>> Sb 0.5 0.1646 0.6579 1 1 1 >>>>>>> Sb 0.5 0.8354 0.6579 1 1 1 >>>>>>> Sb 0.3421 0.5 0.1646 1 1 1 >>>>>>> Sb 0.1646 0.3421 0.5 1 1 1 >>>>>>> Sb 0.3421 0.5 0.8354 1 1 1 >>>>>>> Sb 0.8354 0.3421 0.5 1 1 1 >>>>>>> Sb 0.6579 0.5 0.1646 1 1 1 >>>>>>> Sb 0.1646 0.6579 0.5 1 1 1 >>>>>>> Sb 0.6579 0.5 0.8354 1 1 1 >>>>>>> Sb 0.5 0.5 0.5 0 0 0 >>>>>>> K_POINTS automatic >>>>>>> 8 8 8 0 0 0 >>>>>>> >>>>>>> /------------------------------------- stress results >>>>>>> --------------------------------------/ >>>>>>> >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.77 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 9.48 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 11.91 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 4.78 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -6.89 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -2.65 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 1.31 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 5.44 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 2.47 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -2.82 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -1.30 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.08 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.71 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 1.11 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.70 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.16 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -0.77 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -1.30 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -1.45 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -1.23 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -0.56 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.39 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 1.24 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 1.92 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 2.18 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 2.16 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 1.82 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 1.35 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.75 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> 0.30 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -0.03 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -0.37 >>>>>>> entering subroutine stress ... >>>>>>> total stress (Ry/bohr**3) (kbar) >>>>>>> >> P= >> >>>>>>> -0.72 >>>>>>> >>>>>>> /------------------------------------- force results >>>>>>> --------------------------------------/ >>>>>>> >>>>>>> Total force = 0.072779 Total SCF correction = >>>>>>> >> 0.000066 >> >>>>>>> Total force = 0.053372 Total SCF correction = >>>>>>> >> 0.000053 >> >>>>>>> Total force = 0.044120 Total SCF correction = >>>>>>> >> 0.000023 >> >>>>>>> Total force = 0.045980 Total SCF correction = >>>>>>> >> 0.000024 >> >>>>>>> Total force = 0.049875 Total SCF correction = >>>>>>> >> 0.000027 >> >>>>>>> Total force = 0.043061 Total SCF correction = >>>>>>> >> 0.000055 >> >>>>>>> Total force = 0.033627 Total SCF correction = >>>>>>> >> 0.000027 >> >>>>>>> Total force = 0.024939 Total SCF correction = >>>>>>> >> 0.000032 >> >>>>>>> Total force = 0.022018 Total SCF correction = >>>>>>> >> 0.000009 >> >>>>>>> Total force = 0.015573 Total SCF correction = >>>>>>> >> 0.000049 >> >>>>>>> Total force = 0.013346 Total SCF correction = >>>>>>> >> 0.000039 >> >>>>>>> Total force = 0.010870 Total SCF correction = >>>>>>> >> 0.000017 >> >>>>>>> Total force = 0.010344 Total SCF correction = >>>>>>> >> 0.000031 >> >>>>>>> Total force = 0.016943 Total SCF correction = >>>>>>> >> 0.000021 >> >>>>>>> Total force = 0.015429 Total SCF correction = >>>>>>> >> 0.000031 >> >>>>>>> Total force = 0.013450 Total SCF correction = >>>>>>> >> 0.000013 >> >>>>>>> Total force = 0.015799 Total SCF correction = >>>>>>> >> 0.000010 >> >>>>>>> Total force = 0.023243 Total SCF correction = >>>>>>> >> 0.000032 >> >>>>>>> Total force = 0.028594 Total SCF correction = >>>>>>> >> 0.000015 >> >>>>>>> Total force = 0.038065 Total SCF correction = >>>>>>> >> 0.000030 >> >>>>>>> Total force = 0.044262 Total SCF correction = >>>>>>> >> 0.000073 >> >>>>>>> Total force = 0.048789 Total SCF correction = >>>>>>> >> 0.000054 >> >>>>>>> Total force = 0.053071 Total SCF correction = >>>>>>> >> 0.000047 >> >>>>>>> Total force = 0.057755 Total SCF correction = >>>>>>> >> 0.000030 >> >>>>>>> Total force = 0.061205 Total SCF correction = >>>>>>> >> 0.000057 >> >>>>>>> Total force = 0.063732 Total SCF correction = >>>>>>> >> 0.000055 >> >>>>>>> Total force = 0.065333 Total SCF correction = >>>>>>> >> 0.000069 >> >>>>>>> Total force = 0.067697 Total SCF correction = >>>>>>> >> 0.000029 >> >>>>>>> Total force = 0.071297 Total SCF correction = >>>>>>> >> 0.000042 >> >>>>>>> Total force = 0.075401 Total SCF correction = >>>>>>> >> 0.000020 >> >>>>>>> Total force = 0.080403 Total SCF correction = >>>>>>> >> 0.000064 >> >>>>>>> Total force = 0.086012 Total SCF correction = >>>>>>> >> 0.000030 >> >>>>>>> Total force = 0.091511 Total SCF correction = >>>>>>> >> 0.000033 >> >>>>>>> >>>>>>> >>>>>>> >>>> ------------------------------------------------------------------------ >>>> >>>> >>>>>>> _______________________________________________ >>>>>>> Pw_forum mailing list >>>>>>> Pw_forum at pwscf.org >>>>>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>> _______________________________________________ >>>>>> Pw_forum mailing list >>>>>> Pw_forum at pwscf.org >>>>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>>>> >>>>>> >>>>>> >>>>>> >> ------------------------------------------------------------------------ >> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> Pw_forum at pwscf.org >>>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>>> >>>>> >>>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>> >>>> >>>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From ndzsau at yahoo.co.uk Sat Aug 21 00:07:14 2010 From: ndzsau at yahoo.co.uk (Nguyen Doan Sau) Date: Fri, 20 Aug 2010 15:07:14 -0700 (PDT) Subject: [Pw_forum] some basic and general questions on Q.E calculations... Message-ID: <571034.41789.qm@web28601.mail.ukl.yahoo.com> Hi I am learning DFT? calculation and I have some basic and general questions on Q.E calculations and I hope anyone could clarify them. For short introduction, I synthesize a new oxide compound. I solve its crystal structure using single crystal diffractometer to get everything, atomic coordinates, unit cell... After that, I measure physical properties like Second harmonic generation (SHG), dielectric, conduction, piezoelectric, .... Finally to explain all these above, I want to do electronic structure calculation on the compound. I did it using TB-LMTO-ASA and every thing is good so far. Now I switch to Quantum Espresso. My question are: Firstly, In TB-LMTO-ASA, I don't have to optimize crystal structure, I just import the crystal data from .cif or .ins or .res file. However, in quantum espresso when I did the same way, the convergence seems very slow or may be not converged. I checked the Q.E forum previous post (http://www.democritos.it/pipermail/pw_forum/2004-December/001836.html) (http://www.democritos.it/pipermail/pw_forum/2004-February/000877.html and I realized that when doing relax calculation to optimize the crystal structure I also doing scf calculation (right?). So, my first question is why somebody do scf calculation while relax calculation is the better choice. My second question is that when doing relax calculation we get an optimized structure. When we use this optimized structure for scf calculation, do we get anything difference to relax calculation one? My third question is what kind of relax calculation, "relax" or "vc-relax" is better for electronic structure calculation of solid state material? (http://www.democritos.it/pipermail/pw_forum/2008-August/009827.html) Please correct me if I got something wrong in my understanding of the? way I should use for my own calculation. Secondly, I knew it is very important to get a right pseudopotentials which should reflect the atomic wavefunctions of atoms state in materials. For examples, in BaTeMo2O9 structure, the oxidation number Barium is Ba2+, Te is Te4+, Mo is Mo6+, O is O2-. Therefore, I think it shoud be better to create pseodopotentials with the electron configuration reference? of Ba2+, Te4+, Mo6+ and O2-. Though the pseodopotentials test is quite good if I start with the neutral atomic electron configuration reference, ie, Ba0+, Te0+, Mo0+, O0-. The question is which ways is better for calculation if I I assume that both have good transferability. I am appreciated at any comment to my questions. Sau Nguyen, U of Houston. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/707b1d26/attachment-0001.htm From hsuhan at umn.edu Sat Aug 21 00:44:03 2010 From: hsuhan at umn.edu (Han Hsu) Date: Fri, 20 Aug 2010 17:44:03 -0500 Subject: [Pw_forum] epitaxial thin film, dofree, and target pressure Message-ID: Dear PWscf developers and users, I am currently studying an epitaxial thin-film system. I would like to find the optimized the structure with the lattice parameters a and b being constrained, namely, finding the optimized lattice parameter c (and the internal structure). I am aware that this procedure can be done manually. But that would cost lots of CPU hours. I am considering using cell_dofree, and I am wondering how this option works. Suppose I put cell_dofree= 'z' under the namelist &CELL. How should I specify the target pressure? For a thin film with constrained a, b and optimized c, the stress tensor should look like sigma_xx = sigma_yy = a non-vanishing value. sigma_xy = sigma_yx = also a non-vanishing value sigma_zz = sigma_xz = sigma_yz = 0 But when specifying press= 0, I think (maybe I am wrong) the program is searching for a structure with sigma_ij=0, i,j=x,y,z. How should I specify the target pressure (stress tensor) if I perform vc-relax with dofree= 'z'? Thank you in advance for your response and hint. Han -- ************************************************************************* Han Hsu, Ph.D. Postdoctoral Associate Department of Chemical Engineering & Materials Science University of Minnesota http://www.cems.umn.edu/~hsuhan ************************************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/e2e76c33/attachment.htm From m.abbasnejad at gmail.com Sat Aug 21 10:35:20 2010 From: m.abbasnejad at gmail.com (mohaddeseh abbasnejad) Date: Sat, 21 Aug 2010 13:05:20 +0430 Subject: [Pw_forum] Pseudopotential for Ti Message-ID: Dear All, I wonder if anyone has the norm-conserving pseudopotential for Ti with 4 electrons? I need it for QMC calculations. Thanks in advance. --------------------------------------------------------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100821/4bdc03c4/attachment.htm From giannozz at democritos.it Sat Aug 21 11:01:38 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 21 Aug 2010 11:01:38 +0200 Subject: [Pw_forum] some basic and general questions on Q.E calculations... In-Reply-To: <571034.41789.qm@web28601.mail.ukl.yahoo.com> References: <571034.41789.qm@web28601.mail.ukl.yahoo.com> Message-ID: <201008211101.38380.giannozz@democritos.it> On Saturday 21 August 2010 00:07, Nguyen Doan Sau wrote: > In TB-LMTO-ASA, I don't have to optimize crystal structure, I just import > the crystal data from .cif or .ins or .res file. However, in quantum > espresso when I did the same way, the convergence seems very > slow or may be not converged. by far the most common reason for bad scf convergence is incorrect input data. This is the first thing to verify. p. -- Paolo Giannozzi, Democritos and Udine University From almartinotto at gmail.com Sat Aug 21 15:32:46 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Sat, 21 Aug 2010 10:32:46 -0300 Subject: [Pw_forum] vc-relax - Convergence Problems In-Reply-To: <4C6EEC72.1080009@sissa.it> References: <4C6E9C7B.7060008@sissa.it> <4C6EC131.1080904@sissa.it> <4C6ED219.3020608@sissa.it> <4C6EEC72.1080009@sissa.it> Message-ID: Dear Stefano and Duy Le, I am doing a study about the self-insertion reaction in CoSb3 (A. C. Kraemer, M. R. Gallas, J. A. H. da Jornada and C. A. Perottoni Phys. Rev. B 75, 024105 (2007)). This composite has an open structure (picture attached) and in high pressures an atom of the framework (Sb atom) migrate to the cavity, occupying the 2a site (center of cavity). So, I'm trying to get the lowest-energy structure with the antimony atom inserted into the 2a site and a vacancy in the framework (metastable at 0 GPa). The first Sb atom was fixed to prevent that the structure return to equilibrium structure (the original structure of Cosb3). The second Sb atom fixed corresponds the Sb atom at 2a site. I've done tests for convergence for k-points and cutoff and getting the equilibrium structure of CoSb3. But I'm struggling to get the second structure optimized. The forces on fixed atoms are high during the process of relaxation. Thank you for the help and tips. Best regards, Andr? Luis Martinotto Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil On Fri, Aug 20, 2010 at 5:58 PM, Stefano de Gironcoli wrote: > Andre Martinotto wrote: > > Dear Stefano, > > > > Do you have any suggestion to accelerating the convergence? > > > > > not really... my impression is that you started far from the equilibrium > and the process is taking several iterations but for the time being it > is relaxing w/o oscillating or having other troubles. so I would simply > continue the relaxation. > out of curiosity .... why do you fix TWO Sb atoms ? are 8 8 8 0 0 0 > k-points necessary for a 32-atom cell... > > As suggested by Duy Le, you could start optimizing internal coordinates > and cell for a perfect crystal in the fundamental unit cell, which has > only a few atoms per cell, test convergence for k-points and cutoff > there and only in a second moment build a super-cell (reducing the > k-points accordingly) where to introduce a vacancy. > > stefano > > > > Andre Martinotto > > Email: almartinotto at gmail.com > > Computing Department > > Universidade de Caxias do Sul > > Caxias do Sul - RS, Brazil > > > > > > > > > > > > > > On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli >wrote: > > > > > >> so far so good... maybe it's only slow... > >> I don't recall now exactly how BFGS works but the fact that at each stem > >> it says > >> > >> enthalpy_new < enthalpy_old > >> > >> maybe means that it's going downhill without finding a minimum along the > >> line search and the step is limited by the trust_radius. > >> maybe you started very far from the minimum or there are rotations of > >> some rigid units involved ... > >> > >> stefano > >> > >> Andre Martinotto wrote: > >> > >>> Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the > >>> > >> values > >> > >>> of the enthaply. > >>> > >>> Best regards, > >>> Andr? Luis Martinotto > >>> > >>> Andre Martinotto > >>> Email: almartinotto at gmail.com > >>> Computing Department > >>> Universidade de Caxias do Sul > >>> Caxias do Sul - RS, Brazil > >>> > >>> enthalpy old = -1018.4377035275 Ry > >>> enthalpy new = -1018.4494900797 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4494900797 Ry > >>> enthalpy new = -1018.4568547798 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4568547798 Ry > >>> enthalpy new = -1018.4624673172 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4624673172 Ry > >>> enthalpy new = -1018.4675637420 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4675637420 Ry > >>> enthalpy new = -1018.4745374801 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4745374801 Ry > >>> enthalpy new = -1018.4787658712 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4787658712 Ry > >>> enthalpy new = -1018.4839453395 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4839453395 Ry > >>> enthalpy new = -1018.4906317150 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4906317150 Ry > >>> enthalpy new = -1018.4927767110 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4927767110 Ry > >>> enthalpy new = -1018.4939707446 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4939707446 Ry > >>> enthalpy new = -1018.4946012005 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4946012005 Ry > >>> enthalpy new = -1018.4951369286 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4951369286 Ry > >>> enthalpy new = -1018.4955690712 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4955690712 Ry > >>> enthalpy new = -1018.4961210855 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4961210855 Ry > >>> enthalpy new = -1018.4964627786 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4964627786 Ry > >>> enthalpy new = -1018.4971749436 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4971749436 Ry > >>> enthalpy new = -1018.4985789257 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4985789257 Ry > >>> enthalpy new = -1018.4996031008 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.4996031008 Ry > >>> enthalpy new = -1018.5008017865 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5008017865 Ry > >>> enthalpy new = -1018.5036232518 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5036232518 Ry > >>> enthalpy new = -1018.5070595112 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5070595112 Ry > >>> enthalpy new = -1018.5117630729 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5117630729 Ry > >>> enthalpy new = -1018.5170591719 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5170591719 Ry > >>> enthalpy new = -1018.5222913399 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5222913399 Ry > >>> enthalpy new = -1018.5282241124 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5282241124 Ry > >>> enthalpy new = -1018.5342597827 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5342597827 Ry > >>> enthalpy new = -1018.5406966898 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5406966898 Ry > >>> enthalpy new = -1018.5469217329 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5469217329 Ry > >>> enthalpy new = -1018.5530869862 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5530869862 Ry > >>> enthalpy new = -1018.5599277199 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5599277199 Ry > >>> enthalpy new = -1018.5668277117 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5668277117 Ry > >>> enthalpy new = -1018.5740583719 Ry > >>> CASE: enthalpy_new < enthalpy_old > >>> enthalpy old = -1018.5740583719 Ry > >>> enthalpy new = -1018.5816796313 Ry > >>> > >>> ** > >>> On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli < > degironc at sissa.it > >>> wrote: > >>> > >>> > >>> > >>>> is the enthalpy decreasing during the relaxation ? > >>>> stefano > >>>> > >>>> Andre Martinotto wrote: > >>>> > >>>> > >>>>> Dear Stefano, > >>>>> > >>>>> Sorry. I sent the wrong input file. The outputs correspond to the > file > >>>>> below. > >>>>> > >>>>> Best regards, > >>>>> Andr? Luis Martinotto > >>>>> > >>>>> Andre Martinotto > >>>>> Email: almartinotto at gmail.com > >>>>> Computing Department > >>>>> Universidade de Caxias do Sul > >>>>> Caxias do Sul - RS, Brazil > >>>>> > >>>>> &CONTROL > >>>>> title = CoSb3 , > >>>>> calculation = 'vc-relax', > >>>>> restart_mode = 'restart', > >>>>> wf_collect = .true. , > >>>>> outdir = '/dados/almartin/est2_a' , > >>>>> wfcdir = '/dados/almartin/est2_a' , > >>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > >>>>> prefix = 'est1' , > >>>>> etot_conv_thr = 1.0D-4 , > >>>>> forc_conv_thr = 1.0D-3 , > >>>>> tstress = .true. , > >>>>> tprnfor = .true. > >>>>> / > >>>>> &SYSTEM > >>>>> ibrav = 1, > >>>>> A = 8.5012 , > >>>>> nat = 32, > >>>>> ntyp = 2, > >>>>> ecutwfc = 30. , > >>>>> ecutrho = 300 , > >>>>> input_dft = 'PBE' , > >>>>> occupations = 'smearing' , > >>>>> degauss = 0.01 , > >>>>> smearing = 'marzari-vanderbilt' , > >>>>> / > >>>>> &ELECTRONS > >>>>> conv_thr = 1.0D-9 , > >>>>> startingpot = 'atomic' , > >>>>> startingwfc = 'atomic' , > >>>>> mixing_mode = 'plain' , > >>>>> mixing_beta = 0.7D0 , > >>>>> diagonalization = 'david' , > >>>>> / > >>>>> &IONS > >>>>> ion_dynamics = 'bfgs' , > >>>>> ion_positions = 'default' , > >>>>> / > >>>>> &CELL > >>>>> cell_dynamics = 'bfgs' , > >>>>> press = 0.D0 , > >>>>> press_conv_thr = 0.2D0 , > >>>>> cell_factor = 1.5D0 , > >>>>> / > >>>>> ATOMIC_SPECIES > >>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF > >>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF > >>>>> ATOMIC_POSITIONS crystal > >>>>> Co 0.25 0.25 0.25 1 1 1 > >>>>> Co 0.75 0.75 0.25 1 1 1 > >>>>> Co 0.75 0.25 0.75 1 1 1 > >>>>> Co 0.25 0.75 0.75 1 1 1 > >>>>> Co 0.75 0.75 0.75 1 1 1 > >>>>> Co 0.25 0.25 0.75 1 1 1 > >>>>> Co 0.25 0.75 0.25 1 1 1 > >>>>> Co 0.75 0.25 0.25 1 1 1 > >>>>> Sb 0 0.6646 0.8421 1 1 1 > >>>>> Sb 0 0.3354 0.8421 1 1 1 > >>>>> Sb 0 0.6646 0.1579 1 1 1 > >>>>> Sb 0 0.3354 0.1579 1 1 1 > >>>>> Sb 0.8421 0 0.6646 1 1 1 > >>>>> Sb 0.6646 0.8421 0 1 1 1 > >>>>> Sb 0.8421 0 0.3354 1 1 1 > >>>>> Sb 0.3354 0.8421 0 1 1 1 > >>>>> Sb 0.1579 0 0.6646 1 1 1 > >>>>> Sb 0.6646 0.1579 0 1 1 1 > >>>>> Sb 0.1579 0 0.3354 1 1 1 > >>>>> Sb 0. 0. 0. 0 0 0 > >>>>> Sb 0.5 0.1646 0.3421 1 1 1 > >>>>> Sb 0.5 0.8354 0.3421 1 1 1 > >>>>> Sb 0.5 0.1646 0.6579 1 1 1 > >>>>> Sb 0.5 0.8354 0.6579 1 1 1 > >>>>> Sb 0.3421 0.5 0.1646 1 1 1 > >>>>> Sb 0.1646 0.3421 0.5 1 1 1 > >>>>> Sb 0.3421 0.5 0.8354 1 1 1 > >>>>> Sb 0.8354 0.3421 0.5 1 1 1 > >>>>> Sb 0.6579 0.5 0.1646 1 1 1 > >>>>> Sb 0.1646 0.6579 0.5 1 1 1 > >>>>> Sb 0.6579 0.5 0.8354 1 1 1 > >>>>> Sb 0.5 0.5 0.5 0 0 0 > >>>>> K_POINTS automatic > >>>>> 8 8 8 0 0 0 > >>>>> > >>>>> > >>>>> > >>>>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli < > >>>>> > >>>>> > >>>> degironc at sissa.it>wrote: > >>>> > >>>> > >>>>>> you ARE NOT making a vc-relaxation unless you specify > >>>>>> calculation='vc-relax' > >>>>>> stefano > >>>>>> > >>>>>> Andre Martinotto wrote: > >>>>>> > >>>>>> > >>>>>> > >>>>>>> Dear all, > >>>>>>> > >>>>>>> I'm trying to make a vc-relax optimization of a structure with > >>>>>>> > >>>>>>> > >>>> vacancies, > >>>> > >>>> > >>>>>>> but I'm having some problems for convergence. I have a problem with > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>> forces > >>>>>> > >>>>>> > >>>>>> > >>>>>>> convergence. Below the input file as are the force and stress > >>>>>>> > >> results. > >> > >>>>>>> Someone would have some suggestion to solve this problem? > >>>>>>> > >>>>>>> Thanks! > >>>>>>> > >>>>>>> Best regards, > >>>>>>> Andr? Luis Martinotto > >>>>>>> > >>>>>>> Andre Martinotto > >>>>>>> Email: almartinotto at gmail.com > >>>>>>> Computing Department > >>>>>>> Universidade de Caxias do Sul > >>>>>>> Caxias do Sul - RS, Brazil > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>>> /------------------------------------- input file > >>>>>>> ---------------------------------------/ > >>>>>>> &CONTROL > >>>>>>> title = CoSb3 , > >>>>>>> calculation = 'relax', > >>>>>>> restart_mode = 'restart', > >>>>>>> wf_collect = .true. , > >>>>>>> outdir = '/dados/almartin/est2_a' , > >>>>>>> wfcdir = '/dados/almartin/est2_a' , > >>>>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > >>>>>>> prefix = 'est1' , > >>>>>>> etot_conv_thr = 1.0D-4 , > >>>>>>> forc_conv_thr = 1.0D-3 , > >>>>>>> tstress = .true. , > >>>>>>> tprnfor = .true. > >>>>>>> / > >>>>>>> &SYSTEM > >>>>>>> ibrav = 1, > >>>>>>> A = 8.5012 , > >>>>>>> nat = 32, > >>>>>>> ntyp = 2, > >>>>>>> ecutwfc = 30. , > >>>>>>> ecutrho = 300 , > >>>>>>> input_dft = 'PBE' , > >>>>>>> occupations = 'smearing' , > >>>>>>> degauss = 0.01 , > >>>>>>> smearing = 'marzari-vanderbilt' , > >>>>>>> / > >>>>>>> &ELECTRONS > >>>>>>> conv_thr = 1.0D-9 , > >>>>>>> startingpot = 'atomic' , > >>>>>>> startingwfc = 'atomic' , > >>>>>>> mixing_mode = 'plain' , > >>>>>>> mixing_beta = 0.7D0 , > >>>>>>> diagonalization = 'david' , > >>>>>>> / > >>>>>>> &IONS > >>>>>>> ion_dynamics = 'bfgs' , > >>>>>>> ion_positions = 'default' , > >>>>>>> / > >>>>>>> &CELL > >>>>>>> cell_dynamics = 'bfgs' , > >>>>>>> press = 0.D0 , > >>>>>>> press_conv_thr = 0.2D0 , > >>>>>>> cell_factor = 1.5D0 , > >>>>>>> / > >>>>>>> ATOMIC_SPECIES > >>>>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF > >>>>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF > >>>>>>> ATOMIC_POSITIONS crystal > >>>>>>> Co 0.25 0.25 0.25 1 1 1 > >>>>>>> Co 0.75 0.75 0.25 1 1 1 > >>>>>>> Co 0.75 0.25 0.75 1 1 1 > >>>>>>> Co 0.25 0.75 0.75 1 1 1 > >>>>>>> Co 0.75 0.75 0.75 1 1 1 > >>>>>>> Co 0.25 0.25 0.75 1 1 1 > >>>>>>> Co 0.25 0.75 0.25 1 1 1 > >>>>>>> Co 0.75 0.25 0.25 1 1 1 > >>>>>>> Sb 0 0.6646 0.8421 1 1 1 > >>>>>>> Sb 0 0.3354 0.8421 1 1 1 > >>>>>>> Sb 0 0.6646 0.1579 1 1 1 > >>>>>>> Sb 0 0.3354 0.1579 1 1 1 > >>>>>>> Sb 0.8421 0 0.6646 1 1 1 > >>>>>>> Sb 0.6646 0.8421 0 1 1 1 > >>>>>>> Sb 0.8421 0 0.3354 1 1 1 > >>>>>>> Sb 0.3354 0.8421 0 1 1 1 > >>>>>>> Sb 0.1579 0 0.6646 1 1 1 > >>>>>>> Sb 0.6646 0.1579 0 1 1 1 > >>>>>>> Sb 0.1579 0 0.3354 1 1 1 > >>>>>>> Sb 0. 0. 0. 0 0 0 > >>>>>>> Sb 0.5 0.1646 0.3421 1 1 1 > >>>>>>> Sb 0.5 0.8354 0.3421 1 1 1 > >>>>>>> Sb 0.5 0.1646 0.6579 1 1 1 > >>>>>>> Sb 0.5 0.8354 0.6579 1 1 1 > >>>>>>> Sb 0.3421 0.5 0.1646 1 1 1 > >>>>>>> Sb 0.1646 0.3421 0.5 1 1 1 > >>>>>>> Sb 0.3421 0.5 0.8354 1 1 1 > >>>>>>> Sb 0.8354 0.3421 0.5 1 1 1 > >>>>>>> Sb 0.6579 0.5 0.1646 1 1 1 > >>>>>>> Sb 0.1646 0.6579 0.5 1 1 1 > >>>>>>> Sb 0.6579 0.5 0.8354 1 1 1 > >>>>>>> Sb 0.5 0.5 0.5 0 0 0 > >>>>>>> K_POINTS automatic > >>>>>>> 8 8 8 0 0 0 > >>>>>>> > >>>>>>> /------------------------------------- stress results > >>>>>>> --------------------------------------/ > >>>>>>> > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.77 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 9.48 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 11.91 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 4.78 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -6.89 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -2.65 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 1.31 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 5.44 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 2.47 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -2.82 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -1.30 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.08 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.71 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 1.11 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.70 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.16 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -0.77 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -1.30 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -1.45 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -1.23 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -0.56 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.39 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 1.24 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 1.92 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 2.18 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 2.16 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 1.82 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 1.35 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.75 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> 0.30 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -0.03 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -0.37 > >>>>>>> entering subroutine stress ... > >>>>>>> total stress (Ry/bohr**3) (kbar) > >>>>>>> > >> P= > >> > >>>>>>> -0.72 > >>>>>>> > >>>>>>> /------------------------------------- force results > >>>>>>> --------------------------------------/ > >>>>>>> > >>>>>>> Total force = 0.072779 Total SCF correction = > >>>>>>> > >> 0.000066 > >> > >>>>>>> Total force = 0.053372 Total SCF correction = > >>>>>>> > >> 0.000053 > >> > >>>>>>> Total force = 0.044120 Total SCF correction = > >>>>>>> > >> 0.000023 > >> > >>>>>>> Total force = 0.045980 Total SCF correction = > >>>>>>> > >> 0.000024 > >> > >>>>>>> Total force = 0.049875 Total SCF correction = > >>>>>>> > >> 0.000027 > >> > >>>>>>> Total force = 0.043061 Total SCF correction = > >>>>>>> > >> 0.000055 > >> > >>>>>>> Total force = 0.033627 Total SCF correction = > >>>>>>> > >> 0.000027 > >> > >>>>>>> Total force = 0.024939 Total SCF correction = > >>>>>>> > >> 0.000032 > >> > >>>>>>> Total force = 0.022018 Total SCF correction = > >>>>>>> > >> 0.000009 > >> > >>>>>>> Total force = 0.015573 Total SCF correction = > >>>>>>> > >> 0.000049 > >> > >>>>>>> Total force = 0.013346 Total SCF correction = > >>>>>>> > >> 0.000039 > >> > >>>>>>> Total force = 0.010870 Total SCF correction = > >>>>>>> > >> 0.000017 > >> > >>>>>>> Total force = 0.010344 Total SCF correction = > >>>>>>> > >> 0.000031 > >> > >>>>>>> Total force = 0.016943 Total SCF correction = > >>>>>>> > >> 0.000021 > >> > >>>>>>> Total force = 0.015429 Total SCF correction = > >>>>>>> > >> 0.000031 > >> > >>>>>>> Total force = 0.013450 Total SCF correction = > >>>>>>> > >> 0.000013 > >> > >>>>>>> Total force = 0.015799 Total SCF correction = > >>>>>>> > >> 0.000010 > >> > >>>>>>> Total force = 0.023243 Total SCF correction = > >>>>>>> > >> 0.000032 > >> > >>>>>>> Total force = 0.028594 Total SCF correction = > >>>>>>> > >> 0.000015 > >> > >>>>>>> Total force = 0.038065 Total SCF correction = > >>>>>>> > >> 0.000030 > >> > >>>>>>> Total force = 0.044262 Total SCF correction = > >>>>>>> > >> 0.000073 > >> > >>>>>>> Total force = 0.048789 Total SCF correction = > >>>>>>> > >> 0.000054 > >> > >>>>>>> Total force = 0.053071 Total SCF correction = > >>>>>>> > >> 0.000047 > >> > >>>>>>> Total force = 0.057755 Total SCF correction = > >>>>>>> > >> 0.000030 > >> > >>>>>>> Total force = 0.061205 Total SCF correction = > >>>>>>> > >> 0.000057 > >> > >>>>>>> Total force = 0.063732 Total SCF correction = > >>>>>>> > >> 0.000055 > >> > >>>>>>> Total force = 0.065333 Total SCF correction = > >>>>>>> > >> 0.000069 > >> > >>>>>>> Total force = 0.067697 Total SCF correction = > >>>>>>> > >> 0.000029 > >> > >>>>>>> Total force = 0.071297 Total SCF correction = > >>>>>>> > >> 0.000042 > >> > >>>>>>> Total force = 0.075401 Total SCF correction = > >>>>>>> > >> 0.000020 > >> > >>>>>>> Total force = 0.080403 Total SCF correction = > >>>>>>> > >> 0.000064 > >> > >>>>>>> Total force = 0.086012 Total SCF correction = > >>>>>>> > >> 0.000030 > >> > >>>>>>> Total force = 0.091511 Total SCF correction = > >>>>>>> > >> 0.000033 > >> > >>>>>>> > >>>>>>> > >>>>>>> > >>>> > ------------------------------------------------------------------------ > >>>> > >>>> > >>>>>>> _______________________________________________ > >>>>>>> Pw_forum mailing list > >>>>>>> Pw_forum at pwscf.org > >>>>>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>> _______________________________________________ > >>>>>> Pw_forum mailing list > >>>>>> Pw_forum at pwscf.org > >>>>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>>>> > >>>>>> > >>>>>> > >>>>>> > >> ------------------------------------------------------------------------ > >> > >>>>> _______________________________________________ > >>>>> Pw_forum mailing list > >>>>> Pw_forum at pwscf.org > >>>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>>> > >>>>> > >>>>> > >>>> _______________________________________________ > >>>> Pw_forum mailing list > >>>> Pw_forum at pwscf.org > >>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>> > >>>> > >>>> > >>> > ------------------------------------------------------------------------ > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >>> > >>> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100821/23e62ca0/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: skutter.jpg Type: image/jpeg Size: 40171 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100821/23e62ca0/attachment-0001.jpg From ndzsau at yahoo.co.uk Sat Aug 21 18:00:11 2010 From: ndzsau at yahoo.co.uk (Nguyen Doan Sau) Date: Sat, 21 Aug 2010 16:00:11 +0000 (GMT) Subject: [Pw_forum] some basic and general questions on Q.E calculations... In-Reply-To: <201008211101.38380.giannozz@democritos.it> Message-ID: <820666.61049.qm@web28609.mail.ukl.yahoo.com> Hi Paolo by far the most common reason for bad scf convergence is incorrect input data. This is the first thing to verify. Of course, I use Xcrysden or Vista to check everything, bond lenght, bond angle, atomic coordinates before doing anything further. I think there are two reasons for the slow convergence in my case related to two following problems: 1. I have not done structural optimization first. 2. My generated pseudopotentials by ld1.x is not good. I have to spent more time on this one. Like you mentioned before, generate a pseupotentials is easy but to obtain a good one, it is not simple. I am still learning. Anyways, thanks for reply. Sau Nguyen U of Houston -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100821/3e66bf3b/attachment.htm From giannozz at democritos.it Sun Aug 22 09:32:21 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sun, 22 Aug 2010 09:32:21 +0200 Subject: [Pw_forum] some basic and general questions on Q.E calculations... In-Reply-To: <820666.61049.qm@web28609.mail.ukl.yahoo.com> References: <820666.61049.qm@web28609.mail.ukl.yahoo.com> Message-ID: <201008220932.21708.giannozz@democritos.it> On Saturday 21 August 2010 18:00, Nguyen Doan Sau wrote: > 1. I have not done structural optimization first. if you start from a good structure, there is no need to perform structural optimization > 2. My generated pseudopotentials by ld1.x is not good there are other possible reasons for bad convergemce nad they are explained in the user guide and in the FAQ P. -- Paolo Giannozzi, Democritos and Udine University From padmaja_patnaik at yahoo.co.uk Sun Aug 22 20:02:11 2010 From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik) Date: Sun, 22 Aug 2010 18:02:11 +0000 (GMT) Subject: [Pw_forum] Local magnetic moment Message-ID: <307393.84890.qm@web26105.mail.ukl.yahoo.com> Dear all I have a doubt in the value obtained for local magnetic moment of the atoms. The pdos.out file, towards its end shows the value of polarization on each atom of the sample which gives us the value of local magnetic moment of each atom. Many of these values are found to be negative in my calculations. What does it mean? How can a magnetic moment value be negative? Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/30302424/attachment.htm From ttduyle at gmail.com Sun Aug 22 20:16:21 2010 From: ttduyle at gmail.com (Duy Le) Date: Sun, 22 Aug 2010 14:16:21 -0400 Subject: [Pw_forum] Local magnetic moment In-Reply-To: <307393.84890.qm@web26105.mail.ukl.yahoo.com> References: <307393.84890.qm@web26105.mail.ukl.yahoo.com> Message-ID: If an electron has negative Sz, its magnetic moment would be negative. Sz of majority spin electrons in your system is negative. Just flip the molecule (system) 180o (change direction of z coordinate) you will get positive magnetic moments (but you don't have to). -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sun, Aug 22, 2010 at 2:02 PM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Dear all > I have a doubt in the value obtained for local magnetic moment of the > atoms. The pdos.out file, towards its end shows the value of polarization on > each atom of the sample which gives us the value of local magnetic moment of > each atom. Many of these values are found to be negative in my calculations. > What does it mean? How can a magnetic moment value be negative? > > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/e4b2498d/attachment.htm From karthik.guda at gmail.com Sun Aug 22 23:10:02 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Sun, 22 Aug 2010 17:10:02 -0400 Subject: [Pw_forum] error while running in diff versions with the same input file Message-ID: Hi, I am trying to run the following input file in *version 4.1.2 *as well as *version 4.2.1*. While running version 4.1.2, I get the error *reading namelist cell #error* but in 4.2.1 I get no error. Please help. Are there any changes in the input format? Input file: &CONTROL calculation = "vc-relax", dt = 30.D0, tstress = TRUE, forc_conv_thr = 2.0D-4, pseudo_dir = "/scratch/scratch95/k/kgudavis/PATH/quantumespresso/espresso-4.2.1/pseudo", outdir = "/scratch/scratch95/k/kgudavis/PATH/quantumespresso/B2/tmp19", / &SYSTEM ibrav = 0, nat = 4, ntyp = 2, ecutwfc = 80.D0, occupations = "smearing", smearing = "methfessel-paxton", degauss = 0.05D0, ecutrho = 800.D0, nbnd = 30, / &ELECTRONS conv_thr = 1.D-10, mixing_beta = 0.3D0, / &IONS bfgs_ndim = 3, / &CELL cell_dofree = xyz, / ATOMIC_SPECIES Ti 47.9D0 Ti.pbe-sp-van_ak.UPF Ni 58.7D0 Ni.pbe-nd-rrkjus.UPF CELL_PARAMETERS 5.688090737 0.000000000 0.000000000 0.000000000 8.044175065 0.000000000 0.000000000 0.000000000 8.044175065 ATOMIC_POSITIONS { crystal } Ti 0.0000000000 0.0000000000 0.0000000000 Ni 0.5000000000 0.0000000000 0.5000000000 Ti 0.0000000000 0.5000000000 0.5000000000 Ni 0.5000000000 0.5000000000 0.0000000000 K_POINTS automatic 14 10 10 0 0 0 > regards, -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/25e14e6f/attachment.htm From hsuhan at umn.edu Sun Aug 22 23:46:48 2010 From: hsuhan at umn.edu (Han Hsu) Date: Sun, 22 Aug 2010 16:46:48 -0500 Subject: [Pw_forum] error while running in diff versions with the same input file In-Reply-To: References: Message-ID: you might want to try cell_dofree= 'xyz' instead of cell_dofree= xyz Han On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik wrote: > Hi, > > I am trying to run the following input file in *version 4.1.2 *as well > as *version 4.2.1*. While running version 4.1.2, I get the error *reading > namelist cell #error* but in 4.2.1 I get no error. Please help. Are there > any changes in the input format? > > Input file: > > > &CELL > cell_dofree = xyz, > / > > regards, > > -- > Karthik Guda > Graduate Student > Materials Engineering > Purdue University > > > -- ************************************************************************* Han Hsu, Ph.D. Postdoctoral Associate Department of Chemical Engineering & Materials Science University of Minnesota http://www.cems.umn.edu/~hsuhan ************************************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/7e07d8a7/attachment.htm From karthik.guda at gmail.com Mon Aug 23 08:22:37 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Mon, 23 Aug 2010 02:22:37 -0400 Subject: [Pw_forum] ambiguous results with vc-relax In-Reply-To: <4C6AF534.7000001@sissa.it> References: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> <4C6AF534.7000001@sissa.it> Message-ID: Hi, The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations become very slow while using such a large kinetic energy cutoff. am I doing something wrong here? regards, Karthik On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli wrote: > please note that the two outputs that you submitted ARE NOT examples of > vc-relaxation but of structural relaxation of the internal coordinates > only. Your question is anyway legittimate... > Are you sure to have converged the total energy of your system with > respect to cutoff to a sufficient level ? > when comparing different volumes one is using different basis sets in > the two cases. If convergence w.r.t. cutoff is not sufficient this can > lead to sudden decreases of the energy when increasing the volume. > > stefano > SISSA and DEMOCRITOS > > Guda Karthik wrote: > > Hi, > > > > Here are the input and output files. > > > > b19_Acklatpos_new.* - original structure > > > > b19_pwscf.* - scf calculation with a structure obtained after > vc-relax > > > > Please have a look if they are of help. > > > > regards, > > Karthik > > > > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi >wrote: > > > > > >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > >> > >> > >>> I am trying to relax an orthorhombic structure using vc-relax > >>> (celldofree - xyz). I start with a structure which is at a Pressure > >>> of -20.5 Kbar and at the end of the vc-relax I get a structure > >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure > >>> at pressure closer to zero is higher in energy than the original > >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > >>> have been conserved during relaxation and the initial and final > >>> structures are the same. I am not able to make sense of this > >>> result. I observe this inconsistency in my B2 structure as well. > >>> Please help regarding this. > >>> > >> hard to help without input and output > >> > >> P. > >> --- > >> Paolo Giannozzi, Dept of Physics, University of Udine > >> via delle Scienze 208, 33100 Udine, Italy > >> Phone +39-0432-558216, fax +39-0432-558222 > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/e0ed091c/attachment.htm From karthik.guda at gmail.com Mon Aug 23 08:30:01 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Mon, 23 Aug 2010 02:30:01 -0400 Subject: [Pw_forum] error while running in diff versions with the same input file In-Reply-To: References: Message-ID: Thank you very much. Its working now. On Sun, Aug 22, 2010 at 5:46 PM, Han Hsu wrote: > you might want to try > > cell_dofree= 'xyz' > > instead of > > cell_dofree= xyz > > Han > > On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik wrote: > >> Hi, >> >> I am trying to run the following input file in *version 4.1.2 *as >> well as *version 4.2.1*. While running version 4.1.2, I get the error *reading >> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there >> any changes in the input format? >> >> Input file: >> >> >> &CELL >> cell_dofree = xyz, >> >> / >> >> regards, >> >> -- >> Karthik Guda >> Graduate Student >> Materials Engineering >> Purdue University >> >> >> > > > -- > ************************************************************************* > Han Hsu, Ph.D. > Postdoctoral Associate > Department of Chemical Engineering & Materials Science > University of Minnesota > http://www.cems.umn.edu/~hsuhan > ************************************************************************* > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cbf9c8e4/attachment-0001.htm From hqzhou at nju.edu.cn Mon Aug 23 09:19:02 2010 From: hqzhou at nju.edu.cn (Huiqun Zhou) Date: Mon, 23 Aug 2010 15:19:02 +0800 Subject: [Pw_forum] Test Message-ID: Sorry, this is a test because I didn't see my several recent posts showed up in the forum. huiqun zhou @earth sciences, nanjing university, china -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cb45270a/attachment.htm From sclauzer at sissa.it Mon Aug 23 09:59:06 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Mon, 23 Aug 2010 09:59:06 +0200 Subject: [Pw_forum] Local magnetic moment In-Reply-To: References: <307393.84890.qm@web26105.mail.ukl.yahoo.com> Message-ID: <4C722A4A.3010102@sissa.it> On 08/22/2010 08:16 PM, Duy Le wrote: > If an electron has negative Sz, its magnetic moment would be negative. > Sz of majority spin electrons in your system is negative. More pragmatically, I would say that the number of spin-down electrons (projected onto the atomic orbitals of that atom) is larger than the number of spin-up electrons. That's how the magnetization is calculated m=(\rho_{up} - \rho_{down})/\rho_{tot} where \rho_{tot} = \rho_{up} + \rho_{down} > Just flip the molecule (system) 180o (change direction of z > coordinate) you will get positive magnetic moments I don't think this will work. The spin space is other than the atomic coordinate space and, unless there is a spin-orbit coupling interaction, they are decoupled at the LSDA level. In order to reverse the magnetization you could try to start with opposite starting_magnetization(i) w.r.t. to your present starting value(s). > (but you don't have to). I agree, you will get the same total energy. HTH GS > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > On Sun, Aug 22, 2010 at 2:02 PM, Padmaja Patnaik > > wrote: > > Dear all > I have a doubt in the value obtained for local magnetic moment of > the atoms. The pdos.out file, towards its end shows the value of > polarization on each atom of the sample which gives us the value > of local magnetic moment of each atom. Many of these values are > found to be negative in my calculations. What does it mean? How > can a magnetic moment value be negative? > > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/8a5c3e49/attachment.htm From Lorenzo.Paulatto at impmc.upmc.fr Mon Aug 23 10:25:47 2010 From: Lorenzo.Paulatto at impmc.upmc.fr (Lorenzo Paulatto) Date: Mon, 23 Aug 2010 10:25:47 +0200 Subject: [Pw_forum] question about pseudopotential generation by ld1.x In-Reply-To: References: Message-ID: On Fri, 20 Aug 2010 04:29:19 +0200, jia chen wrote: >First, in a example to generate Pt pseudopotential in atomic_doc, the > configuration of pseudo is specified as following > 7 > 5D 3 2 4.00 0.00 2.10 2.40 1.50 > 5D 3 2 0.00 -0.20 2.10 2.40 1.50 > 5D 3 2 4.00 0.00 2.10 2.40 2.50 > 5D 3 2 0.00 -0.20 2.10 2.40 2.50 > 6P 2 1 0.00 -0.00 3.30 3.30 0.50 > 6P 2 1 0.00 -0.00 3.40 3.40 1.50 > 6S 1 0 2.00 0.00 2.60 2.60 0.50 > > I don't know why, for example, 5D orbitals need four lines? This is a full-relativistic pseudopotential, spin and orbital angular momentum are coupled to give the total angular momentum (usually referred to as "j") > Moreover, what does the last number (1.50, 2.50...) represent? It is the total angular momentum. > Secondly, after plotting logarithmic derivatives, I found some > 'sparks', both in atomic and pseudo wave functions. I would like to > know if this is a sign of trouble? Please define a spark, or attach a picture. > Best Wishes best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/ From baroni at sissa.it Mon Aug 23 11:03:08 2010 From: baroni at sissa.it (Stefano Baroni) Date: Mon, 23 Aug 2010 11:03:08 +0200 Subject: [Pw_forum] question about pseudopotential generation by ld1.x In-Reply-To: References: Message-ID: On Aug 23, 2010, at 10:25 AM, Lorenzo Paulatto wrote: > On Fri, 20 Aug 2010 04:29:19 +0200, jia chen wrote: > >> Secondly, after plotting logarithmic derivatives, I found some >> 'sparks', both in atomic and pseudo wave functions. I would like to >> know if this is a sign of trouble? > > Please define a spark, or attach a picture. most likely, he was meaning "spikes" - just a guess ... SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/fcef0779/attachment.htm From padmaja_patnaik at yahoo.co.uk Mon Aug 23 11:51:24 2010 From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik) Date: Mon, 23 Aug 2010 09:51:24 +0000 (GMT) Subject: [Pw_forum] Local magnetic moment In-Reply-To: Message-ID: <737855.45839.qm@web26107.mail.ukl.yahoo.com> Thanks Duy. That means if i want to plot the magnetic moments of those with a -ve sign i can take them as positive values and plot. Am i right? Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India --- On Mon, 23/8/10, pw_forum-request at pwscf.org wrote: ----------------------------- Message: 3 Date: Sun, 22 Aug 2010 14:16:21 -0400 From: Duy Le Subject: Re: [Pw_forum] Local magnetic moment To: PWSCF Forum Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" If an electron has negative Sz, its magnetic moment would be negative. Sz of majority spin electrons in your system is negative. Just flip the molecule (system) 180o (change direction of z coordinate) you will get positive magnetic moments (but you don't have to). -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sun, Aug 22, 2010 at 2:02 PM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Dear all > I have a doubt in the value obtained for local magnetic moment of the > atoms. The pdos.out file, towards its end shows the value of polarization on > each atom of the sample which gives us the value of local magnetic moment of > each atom. Many of these values are found to be negative in my calculations. > What does it mean? How can a magnetic moment value be negative? > > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/e4b2498d/attachment-0001.htm ------------------------------ Message: 4 Date: Sun, 22 Aug 2010 17:10:02 -0400 From: Guda Karthik Subject: [Pw_forum] error while running in diff versions with the same ??? input??? file To: PWSCF Forum Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" Hi, ? ? I am trying to run the following input file in *version 4.1.2 *as well as *version 4.2.1*. While running version 4.1.2, I get the error *reading namelist cell #error* but in 4.2.1 I get no error. Please help. Are there any changes in the input format? Input file: &CONTROL ? calculation = "vc-relax", ? dt? ? ? ? ? = 30.D0, ? tstress? ???= TRUE, ? forc_conv_thr = 2.0D-4, ? pseudo_dir? = "/scratch/scratch95/k/kgudavis/PATH/quantumespresso/espresso-4.2.1/pseudo", ? outdir? ? ? = "/scratch/scratch95/k/kgudavis/PATH/quantumespresso/B2/tmp19", / &SYSTEM ? ibrav? ? ???= 0, ? nat? ? ? ???= 4, ? ntyp? ? ? ? = 2, ? ecutwfc? ???= 80.D0, ? occupations = "smearing", ? smearing? ? = "methfessel-paxton", ? degauss? ???= 0.05D0, ? ecutrho? ???= 800.D0, ? nbnd = 30, / &ELECTRONS ? conv_thr? ? = 1.D-10, ? mixing_beta = 0.3D0, / &IONS ? bfgs_ndim = 3, / &CELL ? cell_dofree = xyz, / ATOMIC_SPECIES Ti? 47.9D0? Ti.pbe-sp-van_ak.UPF Ni? 58.7D0? Ni.pbe-nd-rrkjus.UPF CELL_PARAMETERS ???5.688090737 0.000000000 0.000000000 ???0.000000000 8.044175065 0.000000000 ???0.000000000 0.000000000 8.044175065 ATOMIC_POSITIONS { crystal } ? ???Ti? ? ? ? ? ? 0.0000000000? ? 0.0000000000? ? 0.0000000000 ? ???Ni? ? ? ? ? ? 0.5000000000? ? 0.0000000000? ? 0.5000000000 ? ???Ti? ? ? ? ? ? 0.0000000000? ? 0.5000000000? ? 0.5000000000 ? ???Ni? ? ? ? ? ? 0.5000000000? ? 0.5000000000? ? 0.0000000000 K_POINTS automatic ???14 10 10 0 0 0 > regards, -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/25e14e6f/attachment-0001.htm ------------------------------ Message: 5 Date: Sun, 22 Aug 2010 16:46:48 -0500 From: Han Hsu Subject: Re: [Pw_forum] error while running in diff versions with the ??? same input file To: PWSCF Forum Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" you might want to try cell_dofree= 'xyz' instead of cell_dofree= xyz Han On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik wrote: > Hi, > >? ???I am trying to run the following input file in *version 4.1.2 *as well > as *version 4.2.1*. While running version 4.1.2, I get the error *reading > namelist cell #error* but in 4.2.1 I get no error. Please help. Are there > any changes in the input format? > > Input file: > > > &CELL >???cell_dofree = xyz, > / > > regards, > > -- > Karthik Guda > Graduate Student > Materials Engineering > Purdue University > > > -- ************************************************************************* Han Hsu, Ph.D. Postdoctoral Associate Department of Chemical Engineering & Materials Science University of Minnesota http://www.cems.umn.edu/~hsuhan ************************************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/7e07d8a7/attachment-0001.htm ------------------------------ Message: 6 Date: Mon, 23 Aug 2010 02:22:37 -0400 From: Guda Karthik Subject: Re: [Pw_forum] ambiguous results with vc-relax To: PWSCF Forum , Stefano de Gironcoli ??? Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" Hi, ? ? The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations become very slow while using such a large kinetic energy cutoff. am I doing something wrong here? regards, Karthik On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli wrote: > please note that the two outputs that you submitted ARE NOT examples of > vc-relaxation but of structural relaxation of the internal coordinates > only. Your question is anyway legittimate... > Are you sure to have converged the total energy of your system with > respect to cutoff to a sufficient level ? > when comparing? different volumes one is using different basis sets in > the two cases. If convergence w.r.t. cutoff is not sufficient this? can > lead to sudden decreases of the energy when increasing the volume. > > stefano > SISSA and DEMOCRITOS > > Guda Karthik wrote: > > Hi, > > > >? ???Here are the input and output files. > > > >? ???b19_Acklatpos_new.* - original structure > > > >? ???b19_pwscf.* - scf calculation with a structure obtained after > vc-relax > > > >? ???Please have a look if they are of help. > > > > regards, > > Karthik > > > > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi >wrote: > > > > > >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > >> > >> > >>> I am trying to relax an orthorhombic structure using vc-relax > >>> (celldofree - xyz). I start with a structure which is at a Pressure > >>> of -20.5 Kbar and at the end of the vc-relax I get a structure > >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure > >>> at pressure closer to zero is higher in energy than the original > >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > >>> have been conserved during relaxation and the initial and final > >>> structures are the same. I am not able to make sense of this > >>> result. I observe this inconsistency in my B2 structure as well. > >>> Please help regarding this. > >>> > >> hard to help without input and output > >> > >> P. > >> --- > >> Paolo Giannozzi, Dept of Physics, University of Udine > >> via delle Scienze 208, 33100 Udine, Italy > >> Phone +39-0432-558216, fax +39-0432-558222 > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/e0ed091c/attachment-0001.htm ------------------------------ Message: 7 Date: Mon, 23 Aug 2010 02:30:01 -0400 From: Guda Karthik Subject: Re: [Pw_forum] error while running in diff versions with the ??? same input file To: PWSCF Forum Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" Thank you very much. Its working now. On Sun, Aug 22, 2010 at 5:46 PM, Han Hsu wrote: > you might want to try > > cell_dofree= 'xyz' > > instead of > > cell_dofree= xyz > > Han > > On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik wrote: > >> Hi, >> >>? ???I am trying to run the following input file in *version 4.1.2 *as >> well as *version 4.2.1*. While running version 4.1.2, I get the error *reading >> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there >> any changes in the input format? >> >> Input file: >> >> >> &CELL >>???cell_dofree = xyz, >> >> / >> >> regards, >> >> -- >> Karthik Guda >> Graduate Student >> Materials Engineering >> Purdue University >> >> >> > > > -- > ************************************************************************* > Han Hsu, Ph.D. > Postdoctoral Associate > Department of Chemical Engineering & Materials Science > University of Minnesota > http://www.cems.umn.edu/~hsuhan > ************************************************************************* > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cbf9c8e4/attachment.htm ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 38, Issue 49 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/6bf98d2b/attachment-0001.htm From masoudnahali at live.com Mon Aug 23 15:16:14 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Mon, 23 Aug 2010 17:46:14 +0430 Subject: [Pw_forum] Band Structure of Graphite Message-ID: Dear QE Users I was trying to calculate the band structure of graphite. In my previous e-mail to forum I had a mistake in selecting the proper k-points in the Brillouin zone and so I got a wrong band. The correct trajectory is : K ? gamma ? M ? K ? H ? A ? L ? H By this selection I calculated band structure of graphite again. It seems correct but there are some things like *noises* in some regions of the band structure especially in M ? K . I tried many times but I could not solve this problem and get rid of such noises. I have compared the results with PRB, 55, 17, 1997, 11202. I would appreciate your help and thank you in advance. *The PS of my calculated band structure is in the link below:* http://www.4shared.com/file/U08vHchJ/grbands.html *Band input:* &CONTROL calculation = "bands", pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", prefix='bulk' / &SYSTEM ibrav = 4, a = 2.457917036, b = 2.457917036, c = 6.302440996, cosab = -0.5, cosac = 1.0, cosbc = 1.0, nat = 4, ntyp = 1, ecutwfc = 40.D0, ecutrho = 480.D0, occupations = 'smearing' smearing ='mp', degauss = 0.03, nspin = 2, starting_magnetization(1)= 0.01, london=.true., / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 0.000000000 0.000000000 0.000000000 C 0.000000000 1.419079061 0.000000000 C 0.000000000 0.000000000 3.151220498 C 1.228958518 0.709539531 3.151220498 K_POINTS {crystal} 141 0.333330 0.333330 0.000000 1.000000 0.316664 0.316664 0.000000 1.000000 0.299997 0.299997 0.000000 1.000000 0.283331 0.283331 0.000000 1.000000 0.266664 0.266664 0.000000 1.000000 0.249998 0.249998 0.000000 1.000000 0.233331 0.233331 0.000000 1.000000 0.216665 0.216665 0.000000 1.000000 0.199998 0.199998 0.000000 1.000000 0.183332 0.183332 0.000000 1.000000 0.166665 0.166665 0.000000 1.000000 0.149999 0.149999 0.000000 1.000000 0.133332 0.133332 0.000000 1.000000 0.116666 0.116666 0.000000 1.000000 0.099999 0.099999 0.000000 1.000000 0.083332 0.083332 0.000000 1.000000 0.066666 0.066666 0.000000 1.000000 0.049999 0.049999 0.000000 1.000000 0.033333 0.033333 0.000000 1.000000 0.016666 0.016666 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.025000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.075000 0.000000 0.000000 1.000000 0.100000 0.000000 0.000000 1.000000 0.125000 0.000000 0.000000 1.000000 0.150000 0.000000 0.000000 1.000000 0.175000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 1.000000 0.225000 0.000000 0.000000 1.000000 0.250000 0.000000 0.000000 1.000000 0.275000 0.000000 0.000000 1.000000 0.300000 0.000000 0.000000 1.000000 0.325000 0.000000 0.000000 1.000000 0.350000 0.000000 0.000000 1.000000 0.375000 0.000000 0.000000 1.000000 0.400000 0.000000 0.000000 1.000000 0.425000 0.000000 0.000000 1.000000 0.450000 0.000000 0.000000 1.000000 0.475000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.491667 0.016667 0.000000 1.000000 0.483333 0.033333 0.000000 1.000000 0.475000 0.050000 0.000000 1.000000 0.466666 0.066666 0.000000 1.000000 0.458333 0.083333 0.000000 1.000000 0.449999 0.099999 0.000000 1.000000 0.441666 0.116666 0.000000 1.000000 0.433332 0.133332 0.000000 1.000000 0.424999 0.149999 0.000000 1.000000 0.416665 0.166665 0.000000 1.000000 0.408332 0.183332 0.000000 1.000000 0.399998 0.199998 0.000000 1.000000 0.391665 0.216665 0.000000 1.000000 0.383331 0.233331 0.000000 1.000000 0.374998 0.249998 0.000000 1.000000 0.366664 0.266664 0.000000 1.000000 0.358331 0.283331 0.000000 1.000000 0.349997 0.299997 0.000000 1.000000 0.341664 0.316664 0.000000 1.000000 0.333330 0.333330 0.000000 1.000000 0.333330 0.333330 0.025000 1.000000 0.333330 0.333330 0.050000 1.000000 0.333330 0.333330 0.075000 1.000000 0.333330 0.333330 0.100000 1.000000 0.333330 0.333330 0.125000 1.000000 0.333330 0.333330 0.150000 1.000000 0.333330 0.333330 0.175000 1.000000 0.333330 0.333330 0.200000 1.000000 0.333330 0.333330 0.225000 1.000000 0.333330 0.333330 0.250000 1.000000 0.333330 0.333330 0.275000 1.000000 0.333330 0.333330 0.300000 1.000000 0.333330 0.333330 0.325000 1.000000 0.333330 0.333330 0.350000 1.000000 0.333330 0.333330 0.375000 1.000000 0.333330 0.333330 0.400000 1.000000 0.333330 0.333330 0.425000 1.000000 0.333330 0.333330 0.450000 1.000000 0.333330 0.333330 0.475000 1.000000 0.333330 0.333330 0.500000 1.000000 0.316664 0.316664 0.500000 1.000000 0.299997 0.299997 0.500000 1.000000 0.283331 0.283331 0.500000 1.000000 0.266664 0.266664 0.500000 1.000000 0.249998 0.249998 0.500000 1.000000 0.233331 0.233331 0.500000 1.000000 0.216665 0.216665 0.500000 1.000000 0.199998 0.199998 0.500000 1.000000 0.183332 0.183332 0.500000 1.000000 0.166665 0.166665 0.500000 1.000000 0.149999 0.149999 0.500000 1.000000 0.133332 0.133332 0.500000 1.000000 0.116666 0.116666 0.500000 1.000000 0.099999 0.099999 0.500000 1.000000 0.083332 0.083332 0.500000 1.000000 0.066666 0.066666 0.500000 1.000000 0.049999 0.049999 0.500000 1.000000 0.033333 0.033333 0.500000 1.000000 0.016666 0.016666 0.500000 1.000000 0.000000 0.000000 0.500000 1.000000 0.025000 0.000000 0.500000 1.000000 0.050000 0.000000 0.500000 1.000000 0.075000 0.000000 0.500000 1.000000 0.100000 0.000000 0.500000 1.000000 0.125000 0.000000 0.500000 1.000000 0.150000 0.000000 0.500000 1.000000 0.175000 0.000000 0.500000 1.000000 0.200000 0.000000 0.500000 1.000000 0.225000 0.000000 0.500000 1.000000 0.250000 0.000000 0.500000 1.000000 0.275000 0.000000 0.500000 1.000000 0.300000 0.000000 0.500000 1.000000 0.325000 0.000000 0.500000 1.000000 0.350000 0.000000 0.500000 1.000000 0.375000 0.000000 0.500000 1.000000 0.400000 0.000000 0.500000 1.000000 0.425000 0.000000 0.500000 1.000000 0.450000 0.000000 0.500000 1.000000 0.475000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.491667 0.016667 0.500000 1.000000 0.483333 0.033333 0.500000 1.000000 0.475000 0.050000 0.500000 1.000000 0.466666 0.066666 0.500000 1.000000 0.458333 0.083333 0.500000 1.000000 0.449999 0.099999 0.500000 1.000000 0.441666 0.116666 0.500000 1.000000 0.433332 0.133332 0.500000 1.000000 0.424999 0.149999 0.500000 1.000000 0.416665 0.166665 0.500000 1.000000 0.408332 0.183332 0.500000 1.000000 0.399998 0.199998 0.500000 1.000000 0.391665 0.216665 0.500000 1.000000 0.383331 0.233331 0.500000 1.000000 0.374998 0.249998 0.500000 1.000000 0.366664 0.266664 0.500000 1.000000 0.358331 0.283331 0.500000 1.000000 0.349997 0.299997 0.500000 1.000000 0.341664 0.316664 0.500000 1.000000 0.333330 0.333330 0.500000 1.000000 *SCF input:* &CONTROL calculation = "scf", pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo", outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp", prefix='bulk' / &SYSTEM ibrav = 4, a = 2.457917036, b = 2.457917036, c = 6.302440996, cosab = -0.5, cosac = 1.0, cosbc = 1.0, nat = 4, ntyp = 1, ecutwfc = 40.D0, ecutrho = 480.D0, occupations = 'smearing' smearing ='mp', degauss = 0.03, nspin = 2, starting_magnetization(1)= 0.01, london=.true., / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 0.000000000 0.000000000 0.000000000 C 0.000000000 1.419079061 0.000000000 C 0.000000000 0.000000000 3.151220498 C 1.228958518 0.709539531 3.151220498 K_POINTS {automatic} 10 10 5 1 1 1 Truly Yours Masoud Nahali SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/99183758/attachment-0001.htm From nicvok at freenet.de Mon Aug 23 16:32:13 2010 From: nicvok at freenet.de (Nicki Frank Hinsche) Date: Mon, 23 Aug 2010 16:32:13 +0200 Subject: [Pw_forum] Parallel bandstructure calculations Message-ID: Hi there, I am currently doing calculations of iso-energy surfaces on doped semiconductors. Therefore I generate with an external program a quite big k-point mesh for which I want to determine the eigenvalues and later on construct the iso-energy surface with a tetrahedron method. My problem is the running time of the bandstructure calculation. The size of the unit (super)-cells is in the order of 30-50 atoms, containing 1 or 2 different atomic species. For k-points in the order of 4000-6000 the eigenvalues have to be calculated (most often around 50-100 ev's for each k-point). After the scf-calculation is done quite fast, I am running the nscf bandstructure calc. with the command mpirun -np 32 pw.x -npool 4 -diag 16 but the calculation isn't done parallel, as the output says: Parallel version (MPI), running on 32 processors K-points division: npool = 4 R & G space division: proc/pool = 8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used due to this, the calculation runs much longer than 72 hours...to long for me and our cluster system So is there a possibility to parallelize the bandstructure calculation efficiently and to reduce tje calculation time? thanks in advance, Nicki ------------------------------------------------------------- Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525462 ------------------------------------------------------------- Fellow of the International Max Planck Re- search School-MPI for Microstructure Physics ------------------------------------------------------------- From jiachen at princeton.edu Mon Aug 23 16:48:43 2010 From: jiachen at princeton.edu (jia chen) Date: Mon, 23 Aug 2010 10:48:43 -0400 Subject: [Pw_forum] ambiguous results with vc-relax In-Reply-To: References: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> <4C6AF534.7000001@sissa.it> Message-ID: I did similar thing before, total energy doesn't need to converge... On Mon, Aug 23, 2010 at 2:22 AM, Guda Karthik wrote: > Hi, > > ??? The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni > and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations > become very slow while using such a large kinetic energy cutoff. am I doing > something wrong here? > > regards, > Karthik > > On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli > wrote: >> >> please note that the two outputs that you submitted ARE NOT examples of >> vc-relaxation but of structural relaxation of the internal coordinates >> only. Your question is anyway legittimate... >> Are you sure to have converged the total energy of your system with >> respect to cutoff to a sufficient level ? >> when comparing ?different volumes one is using different basis sets in >> the two cases. If convergence w.r.t. cutoff is not sufficient this ?can >> lead to sudden decreases of the energy when increasing the volume. >> >> stefano >> SISSA and DEMOCRITOS >> >> Guda Karthik wrote: >> > Hi, >> > >> > ? ? Here are the input and output files. >> > >> > ? ? b19_Acklatpos_new.* - original structure >> > >> > ? ? b19_pwscf.* - scf calculation with a structure obtained after >> > vc-relax >> > >> > ? ? Please have a look if they are of help. >> > >> > regards, >> > Karthik >> > >> > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi >> > wrote: >> > >> > >> >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: >> >> >> >> >> >>> I am trying to relax an orthorhombic structure using vc-relax >> >>> (celldofree - xyz). I start with a structure which is at a Pressure >> >>> of -20.5 Kbar and at the end of the vc-relax I get a structure >> >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure >> >>> at pressure closer to zero is higher in energy than the original >> >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements >> >>> have been conserved during relaxation and the initial and final >> >>> structures are the same. I am not able to make sense of this >> >>> result. I observe this inconsistency in my B2 structure as well. >> >>> Please help regarding this. >> >>> >> >> hard to help without input and output >> >> >> >> P. >> >> --- >> >> Paolo Giannozzi, Dept of Physics, University of Udine >> >> via delle Scienze 208, 33100 Udine, Italy >> >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> >> >> >> _______________________________________________ >> >> Pw_forum mailing list >> >> Pw_forum at pwscf.org >> >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> >> >> > >> > >> > >> > >> > ------------------------------------------------------------------------ >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Karthik Guda > Graduate Student > Materials Engineering > Purdue University > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 From sclauzer at sissa.it Mon Aug 23 16:49:34 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Mon, 23 Aug 2010 16:49:34 +0200 Subject: [Pw_forum] Parallel bandstructure calculations In-Reply-To: References: Message-ID: Il giorno 23/ago/2010, alle ore 16.32, Nicki Frank Hinsche ha scritto: > Hi there, > > I am currently doing calculations of iso-energy surfaces on doped > semiconductors. Therefore I generate with an external program a quite > big k-point mesh for which I want to determine the eigenvalues and > later on construct the iso-energy surface with a tetrahedron method. > My problem is the running time of the bandstructure calculation. > > The size of the unit (super)-cells is in the order of 30-50 atoms, > containing 1 or 2 different atomic species. For k-points in the order > of 4000-6000 the eigenvalues have to be calculated (most often around > 50-100 ev's for each k-point). > > > After the scf-calculation is done quite fast, I am running the nscf > bandstructure calc. with the command > > > mpirun -np 32 pw.x -npool 4 -diag 16 The correct version of this command line should be mpirun -np 32 pw.x -npool 4 -ndiag 16 but this would not work either since ndiag must be smaller or equal to nproc/npool (which is 8 in your case). So you should either use mpirun -np 32 pw.x -npool 4 -ndiag 4 or mpirun -np 64 pw.x -npool 4 -ndiag 16 I suggest you to use this in combination with scalapack libraries, since it may improve a lot the speed when the number of bands is very large (as in your case). If this isn't fast enough for your needs, probably you'll have to switch to another method, such as Shirley's interpolation for instance (see http://arxiv.org/abs/0908.3876). HTH GS > > > but the calculation isn't done parallel, as the output says: > > Parallel version (MPI), running on 32 processors > K-points division: npool = 4 > R & G space division: proc/pool = 8 > > Subspace diagonalization in iterative solution of the eigenvalue > problem: > a serial algorithm will be used ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/bce491a2/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100823/bce491a2/attachment.bin From jiachen at princeton.edu Mon Aug 23 17:03:39 2010 From: jiachen at princeton.edu (jia chen) Date: Mon, 23 Aug 2010 11:03:39 -0400 Subject: [Pw_forum] question about pseudopotential generation by ld1.x In-Reply-To: References: Message-ID: Thank you so much, I realized that it is full relativistic thing and spin-orbital coupling is needed. I am working on element not that heavy, so actually not so necessary for me. Thank you for telling me anyway. I meant spikes, sorry for confusion... Best Wishes Jia On Mon, Aug 23, 2010 at 4:25 AM, Lorenzo Paulatto wrote: > On Fri, 20 Aug 2010 04:29:19 +0200, jia chen wrote: >>First, in a example to generate Pt pseudopotential in atomic_doc, the >> configuration of pseudo is specified as following >> 7 >> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?1.50 >> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?1.50 >> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?2.50 >> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?2.50 >> 6P ?2 ?1 ?0.00 -0.00 ?3.30 ?3.30 ?0.50 >> 6P ?2 ?1 ?0.00 -0.00 ?3.40 ?3.40 ?1.50 >> 6S ?1 ?0 ?2.00 ?0.00 ?2.60 ?2.60 ?0.50 >> >> I don't know why, for example, 5D orbitals need four lines? > > This is a full-relativistic pseudopotential, spin and orbital angular > momentum are coupled to give the total angular momentum (usually referred > to as "j") > >> Moreover, what does the last number (1.50, 2.50...) represent? > > It is the total angular momentum. > >> Secondly, after plotting logarithmic derivatives, I found some >> 'sparks', both in atomic and pseudo wave functions. I would like to >> know if this is a sign of trouble? > > Please define a spark, or attach a picture. > >> Best Wishes > > best regards > > > -- > Lorenzo Paulatto > post-doc @ IMPMC/UPMC - Universit? Paris 6 > phone: +33 (0)1 44 27 74 89 > www: ? http://www-int.impmc.upmc.fr/~paulatto/ > > previously (take note of the change!): > phd student @ SISSA ?& ?DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > www: ? http://people.sissa.it/~paulatto/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 From jperaltac at gmail.com Mon Aug 23 17:40:39 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Mon, 23 Aug 2010 10:40:39 -0500 Subject: [Pw_forum] Total energy value in QE, strange value. Message-ID: Dear Forum, I calculated the energy of a aluminium surface, but the value that i obtained using this is 'extremely high' energy, i obtain the same using 4.2.1 and 4.1 version of QE. My input file is : ========================================= &CONTROL calculation = 'scf' prefix = 'al-111-43.5' tprnfor = .true. wfcdir = './restore/' pseudo_dir = '/home/jperalta/pseudo/' outdir = './restore' / &SYSTEM ibrav = 0 celldm(1) = 1.0 nat = 21 ntyp = 1 ecutwfc = 30 ecutrho = 500 degauss = 0.03 occupations = 'smearing' smearing = 'mv' nspin = 2 starting_magnetization= 0.1 nbnd = 300 / &ELECTRONS electron_maxstep = 300 mixing_mode = 'local-TF' mixing_beta = 0.3 mixing_ndim = 10 / &IONS ! ion_dynamics = 'bfgs' / &CELL ! cell_dynamics = 'bfgs' ! press = 0.0D0 ! press_conv_thr = 0.1D0 / ATOMIC_SPECIES Al 26.982 Al.pbe-sp-van.UPF ATOMIC_POSITIONS (angstrom) Al 4.295143 -2.479802 43.5 Al 5.726858 -3.306403 41.689899 Al 1.431714 -0.826601 41.689899 Al 2.863429 -3.306403 41.689899 Al 4.295143 -0.826601 41.689899 Al 2.863429 -1.653201 39.351919 Al 7.158572 -4.133004 39.351919 Al 5.726858 -1.653201 39.351919 Al 4.295143 -4.133004 39.351919 Al 8.590287 -4.959604 37.013940 Al 4.295143 -2.479802 37.013940 Al 5.726858 -4.959604 37.013940 Al 7.158572 -2.479802 37.013940 Al 5.726858 -3.306403 34.675960 Al 1.431714 -0.826601 34.675960 Al 2.863429 -3.306403 34.675960 Al 4.295143 -0.826601 34.675960 Al 2.863429 -1.653201 32.337980 Al 7.158572 -4.133004 32.337980 Al 5.726858 -1.653201 32.337980 Al 4.295143 -4.133004 32.337980 K_POINTS (automatic) 6 6 6 0 0 0 CELL_PARAMETERS {cubic} 10.822192 0.000000 0.000000 5.411096 -9.372293 0.000000 0.000000 0.000000 139.892407 ================================ i change some electrons parameters in order to improve the convergence. I don't know if the enery problem is caused for some special parameter or some like that. but in a paper of Sanchez et al (Molecular Physics, 2004, vol 102, 1045-1055), the energies are aroung 2 to 20 eV. And the ouput in my case say : the Fermi energy is -1.8658 ev ! total energy = -3357.65873780 Ry ---------------> 2K eV by atom. Harris-Foulkes estimate = -3357.65873669 Ry estimated scf accuracy < 0.00000057 Ry The total energy is the sum of the following terms: one-electron contribution = -110140.98098627 Ry hartree contribution = 54852.05508820 Ry xc contribution = -409.97773145 Ry ewald contribution = 52341.24991020 Ry smearing contrib. (-TS) = -0.00501849 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 34 iterations Any help i really appreciate it. Best Regards Joaquin Peralta Iowa State University. -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://www.lpmd.cl/jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/aee72c21/attachment-0001.htm From dimpy.sharma at tyndall.ie Mon Aug 23 18:28:11 2010 From: dimpy.sharma at tyndall.ie (Dimpy Sharma) Date: Mon, 23 Aug 2010 17:28:11 +0100 Subject: [Pw_forum] Giving shift in K points Message-ID: Hi Quantum espresso user, I have to run plane wave calcuation on a periodic stucture to predict the band gap,as my system has 200 atoms (which has 5 unit cells),thus for scf I prefer to choose the k point as K_POINTS automatic 1 1 1 0 0 0 where I gave the shift as 0.I would like to ask is it possible to give shift in K_Points for periodic system?as the concept is not clear to me ,can anyone please suggest me some papers or book ?and I would be very greatfull if my question is answered. Thanks a lot in advance Dimpy. Dimpy Sharma ETG-Group Tyndall National Institute Cork -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/a98b5d63/attachment.htm From alam_215 at yahoo.com Mon Aug 23 18:58:50 2010 From: alam_215 at yahoo.com (alamgir kabir) Date: Mon, 23 Aug 2010 09:58:50 -0700 (PDT) Subject: [Pw_forum] DOS Message-ID: <325405.92254.qm@web38806.mail.mud.yahoo.com> Hi, I am calculating the DOS of states of free Pt atom and using the following input file for SCF calculation, but it is giving me negative DOS, Can you please help me how can I get rid from this and get the proper DOS. Thank you &control title = 'Pt', calculation = 'scf', restart_mode = 'from_scratch', nstep = 100, tprnfor = .TRUE., outdir = './tmp', prefix = 'Pt', forc_conv_thr = 1.0D-4, disk_io = 'high', pseudo_dir = './pseudo' / &system ibrav= 0, celldm(1)= 15 , nat=1, ntyp= 1, ecutwfc = 35, ecutrho = 400, starting_magnetization(1)=0.5, nspin=2, nbnd=28, occupations='smearing', smearing='mv', degauss=0.008 / &electrons ! conv_thr = 5.0d-8, mixing_beta = 0.5, diagonalization = 'david', startingpot = 'atomic', startingwfc = 'atomic' / &ions ion_dynamics='bfgs' / ATOMIC_SPECIES Pt 195.084 Pt.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS (alat) Pt 0.0 0.0 0.0 K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS {cubic} CELL_PARAMETERS {cubic} 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 From lcqsigi at gmail.com Mon Aug 23 22:17:52 2010 From: lcqsigi at gmail.com (S. Sanchez) Date: Mon, 23 Aug 2010 16:17:52 -0400 Subject: [Pw_forum] yes or no question regarding the use of the lelfied tag in the pw.x code Message-ID: Dear all, I have a very simple question; is it possible to use the "lelfield=.true." in the PW.X code and apply two electric fields along two different directions in a hexagonal, orthorombic, or monoclinic unit cell? I did some calculations on cubic lattices and I was able to apply an electric field along a diagonal direction of a cubic-lattice by decomposing the diagonal-electric-field into its respective cartesian components; in other words, if the magnitude of the electric field along a diagonal direction is 0.01 a.u. (in a cubic system); then, the components of that electric field will be: 0.007071 a.u. along a (or b or c) and 0.007071 a.u. along b (or a or c). I wonder if the same approach is valid for non-cubic lattices as well? Thanks a lot for your help, S. Sanchez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/f318ce9b/attachment.htm From hqzhou at nju.edu.cn Tue Aug 24 04:02:37 2010 From: hqzhou at nju.edu.cn (=?gbk?B?aHF6aG91IA==?=) Date: Tue, 24 Aug 2010 10:02:37 +0800 (CST) Subject: [Pw_forum] =?gbk?q?Parallel_bandstructure_calculations?= In-Reply-To: <775997329.247299.1282615148834.JavaMail.root@mailtmp.tmailer.org> Message-ID: <60723974.247323.1282615357797.JavaMail.root@mailtmp.tmailer.org> Hi, You have 32 CPU cores that devided into 4 pools, so you have only 8 CPU cores for each pool. 8 is not a square of any integer, and it's why it used serial algorithm. you need to run mpirun -np 32 pw.x -npool 2 -ndiag 4 BUT, you'd better make tests to determine the best combination. For my case of a 56 atom system with spin polarization, I found the best one (parallel efficiency 79%) is 16 CPU cores (Xeon 5550) for each pool, serial algorithm, 64 CPU cores in total, that is, mpirun -np 64 pw.x -npool 4 huiqun zhou @earth sciences, nanjing university, china ----- ???? ----- ???: "Nicki Frank Hinsche" ???: "pw forum" ????: ???, 2010? 8 ? 23? ?? 10:32:13 ??: [Pw_forum] Parallel bandstructure calculations Hi there, I am currently doing calculations of iso-energy surfaces on doped semiconductors. Therefore I generate with an external program a quite big k-point mesh for which I want to determine the eigenvalues and later on construct the iso-energy surface with a tetrahedron method. My problem is the running time of the bandstructure calculation. The size of the unit (super)-cells is in the order of 30-50 atoms, containing 1 or 2 different atomic species. For k-points in the order of 4000-6000 the eigenvalues have to be calculated (most often around 50-100 ev's for each k-point). After the scf-calculation is done quite fast, I am running the nscf bandstructure calc. with the command mpirun -np 32 pw.x -npool 4 -diag 16 but the calculation isn't done parallel, as the output says: Parallel version (MPI), running on 32 processors K-points division: npool = 4 R & G space division: proc/pool = 8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used due to this, the calculation runs much longer than 72 hours...to long for me and our cluster system So is there a possibility to parallelize the bandstructure calculation efficiently and to reduce tje calculation time? thanks in advance, Nicki ------------------------------------------------------------- Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525462 ------------------------------------------------------------- Fellow of the International Max Planck Re- search School-MPI for Microstructure Physics ------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum From yukihiro_okuno at fujifilm.co.jp Tue Aug 24 04:00:43 2010 From: yukihiro_okuno at fujifilm.co.jp (yukihiro_okuno at fujifilm.co.jp) Date: Tue, 24 Aug 2010 11:00:43 +0900 Subject: [Pw_forum] Constraints of the distance between centers of mass in CP.x Message-ID: Dear PWSCF users and developers. We want to calculate the reactive system and in order to calculate such a system, I knew the constrained dynamics is useful for the treatment of rare events. Now, I want to set the distance between target atom and the center of mass of molecule as a reactive coordinate. Can we set the constraint of the center of mass of some atoms ? Or Can I use "dummy atom" in the calculation of Car-Parrinello method in PW.x or CP.x ? (If we can set dummy atom, I want to set dummy atom on the center of mass of molecule.) Sincerely. Yukihiro Okuno. From mohnish.iitk at gmail.com Tue Aug 24 05:33:58 2010 From: mohnish.iitk at gmail.com (mohnish pandey) Date: Tue, 24 Aug 2010 09:03:58 +0530 Subject: [Pw_forum] Total energy value in QE, strange value. In-Reply-To: References: Message-ID: Dear Joaquin ! First off all I will suggest you to decrease the charge density cutoff. Normally for Ultrasoft Pseudopotential charge density cutoff equal to 8-10 times of energy cutoff will suffice. Now check the stress in and forces in you system. And of course before submitting the calculation I hope you have visualized the structure. The better thing will be to do relax or vc-relax calculation to get well converged results instead of doing scf calculation only, because as you know scf is just one electronic cycle calculation, it does not care for stress or forces. On Mon, Aug 23, 2010 at 9:10 PM, joaquin peralta wrote: > Dear Forum, > > I calculated the energy of a aluminium surface, but the value that i > obtained using this is 'extremely high' energy, i obtain the same using > 4.2.1 and 4.1 version of QE. > > My input file is : > ========================================= > &CONTROL > calculation = 'scf' > prefix = 'al-111-43.5' > tprnfor = .true. > wfcdir = './restore/' > pseudo_dir = '/home/jperalta/pseudo/' > outdir = './restore' > / > &SYSTEM > ibrav = 0 > celldm(1) = 1.0 > nat = 21 > ntyp = 1 > ecutwfc = 30 > ecutrho = 500 > degauss = 0.03 > occupations = 'smearing' > smearing = 'mv' > nspin = 2 > starting_magnetization= 0.1 > nbnd = 300 > / > &ELECTRONS > electron_maxstep = 300 > mixing_mode = 'local-TF' > mixing_beta = 0.3 > mixing_ndim = 10 > / > &IONS > ! ion_dynamics = 'bfgs' > / > &CELL > ! cell_dynamics = 'bfgs' > ! press = 0.0D0 > ! press_conv_thr = 0.1D0 > / > ATOMIC_SPECIES > Al 26.982 Al.pbe-sp-van.UPF > ATOMIC_POSITIONS (angstrom) > Al 4.295143 -2.479802 43.5 > Al 5.726858 -3.306403 41.689899 > Al 1.431714 -0.826601 41.689899 > Al 2.863429 -3.306403 41.689899 > Al 4.295143 -0.826601 41.689899 > Al 2.863429 -1.653201 39.351919 > Al 7.158572 -4.133004 39.351919 > Al 5.726858 -1.653201 39.351919 > Al 4.295143 -4.133004 39.351919 > Al 8.590287 -4.959604 37.013940 > Al 4.295143 -2.479802 37.013940 > Al 5.726858 -4.959604 37.013940 > Al 7.158572 -2.479802 37.013940 > Al 5.726858 -3.306403 34.675960 > Al 1.431714 -0.826601 34.675960 > Al 2.863429 -3.306403 34.675960 > Al 4.295143 -0.826601 34.675960 > Al 2.863429 -1.653201 32.337980 > Al 7.158572 -4.133004 32.337980 > Al 5.726858 -1.653201 32.337980 > Al 4.295143 -4.133004 32.337980 > K_POINTS (automatic) > 6 6 6 0 0 0 > CELL_PARAMETERS {cubic} > 10.822192 0.000000 0.000000 > 5.411096 -9.372293 0.000000 > 0.000000 0.000000 139.892407 > ================================ > > i change some electrons parameters in order to improve the convergence. I > don't know if the enery problem is caused for some special parameter or some > like that. but in a paper of Sanchez et al (Molecular Physics, 2004, vol > 102, 1045-1055), the energies are aroung 2 to 20 eV. > > And the ouput in my case say : > > the Fermi energy is -1.8658 ev > > ! total energy = -3357.65873780 Ry ---------------> 2K > eV by atom. > Harris-Foulkes estimate = -3357.65873669 Ry > estimated scf accuracy < 0.00000057 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -110140.98098627 Ry > hartree contribution = 54852.05508820 Ry > xc contribution = -409.97773145 Ry > ewald contribution = 52341.24991020 Ry > smearing contrib. (-TS) = -0.00501849 Ry > > total magnetization = 0.00 Bohr mag/cell > absolute magnetization = 0.00 Bohr mag/cell > > convergence has been achieved in 34 iterations > > > Any help i really appreciate it. > > Best Regards > Joaquin Peralta > Iowa State University. > > -- > ---------------------------------------------------- > Group of NanoMaterials > ---------------------------------------------------- > http://www.gnm.cl > ---------------------------------------------------- > Joaqu?n Andr?s Peralta Camposano > ---------------------------------------------------- > http://www.lpmd.cl/jperalta > > In a world without frontiers, > who needs Gates and Win. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA +919235721300 ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/5faa22f5/attachment-0001.htm From pnyawere at gmail.com Tue Aug 24 08:21:16 2010 From: pnyawere at gmail.com (Phillip Nyawere) Date: Tue, 24 Aug 2010 08:21:16 +0200 Subject: [Pw_forum] Giving shift in K points In-Reply-To: References: Message-ID: Giving shift is moving the position from 0 0 0 to say 1 1 1. So the position you have given below is not shifted. It could be 1 1 1 1 1 1. Cheers On Mon, Aug 23, 2010 at 6:28 PM, Dimpy Sharma wrote: > > Hi Quantum espresso user, > > I have to run plane wave calcuation on a periodic stucture to predict the > band gap,as my system has 200 atoms (which has 5 unit cells),thus for scf I > prefer to choose the k point as > > K_POINTS automatic > 1 1 1 0 0 0 > > where I gave the shift as 0.I would like to ask is it possible to give > shift in K_Points for periodic system?as the concept is not clear to me ,can > anyone please suggest me some papers or book ?and I would be very greatfull > if my question is answered. > > Thanks a lot in advance > > Dimpy. > Dimpy Sharma > ETG-Group > Tyndall National Institute > Cork > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 office +39 040 2240 234 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/4f20d8e2/attachment.htm From giannozz at democritos.it Tue Aug 24 09:35:16 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Tue, 24 Aug 2010 09:35:16 +0200 Subject: [Pw_forum] Total energy value in QE, strange value. In-Reply-To: References: Message-ID: On Aug 23, 2010, at 17:40 , joaquin peralta wrote: > Al 26.982 Al.pbe-sp-van.UPF -sp- means "semicore states in valence". This pseudopotential should be used for special purposes only. > in a paper of Sanchez et al (Molecular Physics, 2004, vol 102, > 1045-1055), > the energies are aroung 2 to 20 eV. absolute total energies calculate with pseudopotentials are not comparable, because... > And the ouput in my case say : [...] > ! total energy = -3357.65873780 Ry > ---------------> 2K eV by atom. they depend upon the pseudopotential. In this case, the presence of semicore states will lead to much larger energies wrt typical energies for typical Al pseudopotentials Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From shidpour at mehr.sharif.edu Tue Aug 24 12:13:20 2010 From: shidpour at mehr.sharif.edu (reza shidpoor) Date: Tue, 24 Aug 2010 14:43:20 +0430 Subject: [Pw_forum] Problem about applying US-PP in Au Message-ID: Dear Pwscf users I use pwscf for simulation of Au cluster (RAM = 8 GIGABYTE , PROCESSOR = QUADCORE 2.8 , OPERATION SYSTEM = UBUNTU 9.10) . With employing all of (ultrasoft) pseudopotentials*** *in espresso site, I face to the segmentation fault error but with employing a non-US pseudopotential this error disappeares. Would you please helping me about solving this error ? input file : &control calculation='scf' title='Au_ Pd_surface' restart_mode='from_scratch' outdir='./tmp' prefix='Au_Pd' etot_conv_thr=1.0D-4 pseudo_dir = '/home/reza/pseudo/' / &system ibrav= 6, celldm(1) = 23.137,celldm(3)=2,nat= 72, ntyp= 1, ecutwfc =40.0, ecutrho=400.0, occupations='smearing',smearing='mp',degauss= 0.01, nspin=1 / &electrons electron_maxstep=100, conv_thr=1.0D-6, mixing_beta=0.5, / &ions / &cell / ATOMIC_SPECIES Au 196.97 Au.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS {angstrom} Au 0 0 0 Au 2.04 2.04 0 Au 0 2.04 2.04 Au 2.04 0 2.04 Au 4.08 0 0 Au 6.12 2.04 0 Au 4.08 2.04 2.04 Au 6.12 0 2.04 Au 8.16 0 0 Au 10.2 2.04 0 Au 8.16 2.04 2.04 Au 10.2 0 2.04 Au 0 4.08 0 Au 2.04 6.12 0 Au 0 6.12 2.04 Au 2.04 4.08 2.04 Au 4.08 4.08 0 Au 6.12 6.12 0 Au 4.08 6.12 2.04 Au 6.12 4.08 2.04 Au 8.16 4.08 0 Au 10.2 6.12 0 Au 8.16 6.12 2.04 Au 10.2 4.08 2.04 Au 0 8.16 0 Au 2.04 10.2 0 Au 0 10.2 2.04 Au 2.04 8.16 2.04 Au 4.08 8.16 0 Au 6.12 10.2 0 Au 4.08 10.2 2.04 Au 6.12 8.16 2.04 Au 8.16 8.16 0 Au 10.2 10.2 0 Au 8.16 10.2 2.04 Au 10.2 8.16 2.04 Au 0 0 4.08 Au 2.04 2.04 4.08 Au 0 2.04 6.12 Au 2.04 0 6.12 Au 4.08 0 4.08 Au 6.12 2.04 4.08 Au 4.08 2.04 6.12 Au 6.12 0 6.12 Au 8.16 0 4.08 Au 10.2 2.04 4.08 Au 8.16 2.04 6.12 Au 10.2 0 6.12 Au 0 4.08 4.08 Au 2.04 6.12 4.08 Au 0 6.12 6.12 Au 2.04 4.08 6.12 Au 4.08 4.08 4.08 Au 6.12 6.12 4.08 Au 4.08 6.12 6.12 Au 6.12 4.08 6.12 Au 8.16 4.08 4.08 Au 10.2 6.12 4.08 Au 8.16 6.12 6.12 Au 10.2 4.08 6.12 Au 0 8.16 4.08 Au 2.04 10.2 4.08 Au 0 10.2 6.12 Au 2.04 8.16 6.12 Au 4.08 8.16 4.08 Au 6.12 10.2 4.08 Au 4.08 10.2 6.12 Au 6.12 8.16 6.12 Au 8.16 8.16 4.08 Au 10.2 10.2 4.08 Au 8.16 10.2 6.12 Au 10.2 8.16 6.12 K_POINTS {automatic} 2 2 1 1 1 1 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/725b54f5/attachment.htm From m.abbasnejad at gmail.com Tue Aug 24 15:14:23 2010 From: m.abbasnejad at gmail.com (mohaddeseh abbasnejad) Date: Tue, 24 Aug 2010 17:44:23 +0430 Subject: [Pw_forum] error in pseudopotential generation Message-ID: Dear users, I have faced this error while trying to generate a pseudopotential for Ti. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from ld1_readin : error # 1 Two wavefunctions for the same l %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Can any one tell me what's wrong? Thanks in advance. This is my input file: &input title='Ti', zed=22.0, rel=1, iswitch=3, rlderiv=2.50, eminld=-4.0, emaxld=4.0, deld=0.02, nld=5, config='[Ne] 3s2 3p6 3d2 4s2 4p0', dft='PBE' / &inputp pseudotype=1 lloc=0, file_pseudopw='Ti.ncpp', ! nlcc=.true., ! rcore=0.8, / 5 3D 5 2 2.00 0.00 1.0 1.0 3P 4 1 6.00 0.00 2.7 2.7 4P 3 1 0.00 0.00 2.7 2.7 3S 2 0 2.00 -0.00 2.2 2.2 4S 1 0 2.00 -0.00 2.2 2.2 -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/99af169d/attachment.htm From Lorenzo.Paulatto at impmc.upmc.fr Tue Aug 24 15:20:56 2010 From: Lorenzo.Paulatto at impmc.upmc.fr (Lorenzo Paulatto) Date: Tue, 24 Aug 2010 15:20:56 +0200 Subject: [Pw_forum] error in pseudopotential generation In-Reply-To: References: Message-ID: On Tue, 24 Aug 2010 15:14:23 +0200, mohaddeseh abbasnejad wrote: > Two wavefunctions for the same l > [...] > file_pseudopw='Ti.ncpp', Dear Mohaddeseh, the old ncpp format only supports one wavefunctions per angular momentum, which is incompatible with your semi-core configuration. You will have to use the UPF format: just change the pseudopotential file name to something ending in .UPF, i.e. Ti.ncpp.UPF. best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/ From leommj at usp.br Tue Aug 24 15:31:21 2010 From: leommj at usp.br (Leonardo Matheus) Date: Tue, 24 Aug 2010 10:31:21 -0300 Subject: [Pw_forum] error in pseudopotential generation In-Reply-To: References: Message-ID: With "pseudotype=1" you can use just one projector for each "L", and you used 2 "P"s and 2 "S"s. Leonardo Jorge Nanomol group Universidade de S?o Paulo, Brazil On Tue, Aug 24, 2010 at 10:14, mohaddeseh abbasnejad wrote: > > Dear users, > > I have faced this error while trying to generate a pseudopotential for Ti. > > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > ???? from ld1_readin : error #???????? 1 > ???? Two wavefunctions for the same l > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Can any one tell me what's wrong? > > Thanks in advance. > > This is my input file: > > ?&input > ??????? title='Ti', > ??????? zed=22.0, > ??????? rel=1, > ??????? iswitch=3, > ??????? rlderiv=2.50, > ??????? eminld=-4.0, > ??????? emaxld=4.0, > ??????? deld=0.02, > ??????? nld=5, > ??????? config='[Ne] 3s2 3p6 3d2 4s2 4p0', > ??????? dft='PBE' > ?/ > ?&inputp > ??????? pseudotype=1 > ??????? lloc=0, > ??????? file_pseudopw='Ti.ncpp', > ?????? ! nlcc=.true., > ?????? ! rcore=0.8, > ?/ > 5 > 3D? 5? 2? 2.00? 0.00? 1.0 1.0 > 3P? 4? 1? 6.00? 0.00? 2.7 2.7 > 4P? 3? 1? 0.00? 0.00? 2.7 2.7 > 3S? 2? 0? 2.00 -0.00? 2.2 2.2 > 4S? 1? 0? 2.00 -0.00? 2.2 2.2 > > > > -- > --------------------------------------------------------- > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634? & Fax No.: +98 21 8800 4781 > Cellphone: +989177317514 > E-Mail:? ?? m.abbasnejad at gmail.com > Website:? http://physics.ut.ac.ir > > --------------------------------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > From mambom1902 at yahoo.com Tue Aug 24 16:07:50 2010 From: mambom1902 at yahoo.com (loc duong ding) Date: Tue, 24 Aug 2010 07:07:50 -0700 (PDT) Subject: [Pw_forum] Raman cross section calculation- From basic Message-ID: <676273.43223.qm@web38801.mail.mud.yahoo.com> Dear all, I have tried to calculate the raman spectrum of graphene nanoribbon by QE. Even I can practically use the code to get the results, I can not understand the principle of calculation. From my calculation result, the intensity of radical mode (RBM mode) is negligible while some papers showed this mode was strong. Can you give me some instructions to understand how the code running ( calculation steps)? It is perfect to give me the detail steps that I should follow to understand the code. If possible, can you give some good books and references that related basic as well as the calculation steps of the code? I appreciate to all you instructions. Sincerely, ----------------------------------------------- Loc Duong Dinh Ms-Ph.D Student Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon, 440-746, Korea Email: mambom1902 at yahoo.com, ddloc at skku.edu From asafis at yahoo.com.br Tue Aug 24 18:35:01 2010 From: asafis at yahoo.com.br (=?iso-8859-1?Q?=C1lvaro_Alves?=) Date: Tue, 24 Aug 2010 09:35:01 -0700 (PDT) Subject: [Pw_forum] vc-relax, GGA Message-ID: <775917.28958.qm@web52307.mail.re2.yahoo.com> Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA functional. My expectation was that all values of the calculated parameters were slightly higher than the respective experimental values. But, the angle alpha showed a value slightly lower. The experimental value is in degree, 103.32, the calculated value is 102.6. There is some inconsistency in this result? Sincerely, A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/f0ae27b1/attachment-0001.htm From karthik.guda at gmail.com Tue Aug 24 18:57:17 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Tue, 24 Aug 2010 12:57:17 -0400 Subject: [Pw_forum] vc-relax, GGA In-Reply-To: <775917.28958.qm@web52307.mail.re2.yahoo.com> References: <775917.28958.qm@web52307.mail.re2.yahoo.com> Message-ID: GGA results tend to overestimate the lattice parameters where as LDA results tend to underestimate the lattice parameters. Check how much is the error% in your DFT calculations. regards, On Tue, Aug 24, 2010 at 12:35 PM, ?lvaro Alves wrote: > Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA > functional. My expectation was that all values of the calculated > parameters were slightly higher than the respective experimental values. But, > the angle alpha showed a value slightly lower. The experimental value is > in degree, 103.32, the calculated value is 102.6. There is some > inconsistency in this result? > > Sincerely, > A. S. Santos > Univesidade Federal Fluminense > Niter?i-Rio de Janeiro-Brasil > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/c2e706b0/attachment.htm From karthik.guda at gmail.com Tue Aug 24 18:59:12 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Tue, 24 Aug 2010 12:59:12 -0400 Subject: [Pw_forum] ambiguous results with vc-relax In-Reply-To: References: <04F85D7F-64F0-4488-B009-93D1172ADFF5@democritos.it> <4C6AF534.7000001@sissa.it> Message-ID: Hi, Can you please elaborate on how you selected your ecutwfc? regards, On Mon, Aug 23, 2010 at 10:48 AM, jia chen wrote: > I did similar thing before, total energy doesn't need to converge... > > On Mon, Aug 23, 2010 at 2:22 AM, Guda Karthik > wrote: > > Hi, > > > > The total energy doesn't converge till 80 Ryd of ecutwfc. I am using > Ni > > and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My > calculations > > become very slow while using such a large kinetic energy cutoff. am I > doing > > something wrong here? > > > > regards, > > Karthik > > > > On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli > > > wrote: > >> > >> please note that the two outputs that you submitted ARE NOT examples of > >> vc-relaxation but of structural relaxation of the internal coordinates > >> only. Your question is anyway legittimate... > >> Are you sure to have converged the total energy of your system with > >> respect to cutoff to a sufficient level ? > >> when comparing different volumes one is using different basis sets in > >> the two cases. If convergence w.r.t. cutoff is not sufficient this can > >> lead to sudden decreases of the energy when increasing the volume. > >> > >> stefano > >> SISSA and DEMOCRITOS > >> > >> Guda Karthik wrote: > >> > Hi, > >> > > >> > Here are the input and output files. > >> > > >> > b19_Acklatpos_new.* - original structure > >> > > >> > b19_pwscf.* - scf calculation with a structure obtained after > >> > vc-relax > >> > > >> > Please have a look if they are of help. > >> > > >> > regards, > >> > Karthik > >> > > >> > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi > >> > wrote: > >> > > >> > > >> >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > >> >> > >> >> > >> >>> I am trying to relax an orthorhombic structure using vc-relax > >> >>> (celldofree - xyz). I start with a structure which is at a Pressure > >> >>> of -20.5 Kbar and at the end of the vc-relax I get a structure > >> >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure > >> >>> at pressure closer to zero is higher in energy than the original > >> >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > >> >>> have been conserved during relaxation and the initial and final > >> >>> structures are the same. I am not able to make sense of this > >> >>> result. I observe this inconsistency in my B2 structure as well. > >> >>> Please help regarding this. > >> >>> > >> >> hard to help without input and output > >> >> > >> >> P. > >> >> --- > >> >> Paolo Giannozzi, Dept of Physics, University of Udine > >> >> via delle Scienze 208, 33100 Udine, Italy > >> >> Phone +39-0432-558216, fax +39-0432-558222 > >> >> > >> >> > >> >> > >> >> _______________________________________________ > >> >> Pw_forum mailing list > >> >> Pw_forum at pwscf.org > >> >> http://www.democritos.it/mailman/listinfo/pw_forum > >> >> > >> >> > >> > > >> > > >> > > >> > > >> > > ------------------------------------------------------------------------ > >> > > >> > _______________________________________________ > >> > Pw_forum mailing list > >> > Pw_forum at pwscf.org > >> > http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > > Karthik Guda > > Graduate Student > > Materials Engineering > > Purdue University > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > Jia Chen > > Dept of Chemistry > Princeton University > Princeton, NJ 08544 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/7afbeb4a/attachment.htm From asafis at yahoo.com.br Tue Aug 24 19:44:09 2010 From: asafis at yahoo.com.br (=?iso-8859-1?Q?=C1lvaro_Alves?=) Date: Tue, 24 Aug 2010 10:44:09 -0700 (PDT) Subject: [Pw_forum] Res: vc-relax, GGA In-Reply-To: References: <775917.28958.qm@web52307.mail.re2.yahoo.com> Message-ID: <448330.53451.qm@web52302.mail.re2.yahoo.com> Hello, Guda. The errors in the determination of lattice parameters (a, b, c, alpha, beta and gamma) are 1.5%, 0.9%, 1.6%, 0.7%, 0.04% and 2.1%, respectively. But the problem is that the value found for the alpha angle is slightly lower than the experimental value despite being GGA functional. In this case, all or not should not be overestimated? Sincerely, A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil ________________________________ De: Guda Karthik Para: PWSCF Forum Enviadas: Ter?a-feira, 24 de Agosto de 2010 13:57:17 Assunto: Re: [Pw_forum] vc-relax, GGA GGA results tend to overestimate the lattice parameters where as LDA results tend to underestimate the lattice parameters. Check how much is the error% in your DFT calculations. regards, On Tue, Aug 24, 2010 at 12:35 PM, ?lvaro Alves wrote: Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA functional. My expectation was that all values of the calculated parameters were slightly higher than the respective experimental values. But, the angle alpha showed a value slightly lower. The experimental value is in degree, 103.32, the calculated value is 102.6. There is some inconsistency in this result? > >Sincerely, >A. S. Santos > >Univesidade Federal Fluminense >Niter?i-Rio de Janeiro-Brasil > > > > > > > > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/45f4fe7d/attachment.htm From masoudnahali at live.com Tue Aug 24 20:14:41 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Tue, 24 Aug 2010 22:44:41 +0430 Subject: [Pw_forum] vc-relax, GGA Message-ID: > > Dear Santos Using vc-relax variable, all cell parameters ( distances and angles) are optimized so one may obtain some parameters lower than expected. Did you consider symmetry in your job or not? this would affect the resuls. I think that your obtained value is plausible. vc-relaxed calculation in quantum espresso works very well and effective. Best Wishes Masoud Nahali SUT > Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA > functional. My expectation was that all values of the calculated parameters > were > slightly higher than the respective experimental values. But, the angle > alpha > showed a value slightly lower. The experimental value is in degree, 103.32, > the > calculated value is 102.6. There is some inconsistency in this result? > > Sincerely, > A. S. Santos > > Univesidade Federal Fluminense > Niter?i-Rio de Janeiro-Brasil > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/19c8ccef/attachment.htm From jiachen at princeton.edu Tue Aug 24 20:51:17 2010 From: jiachen at princeton.edu (jia chen) Date: Tue, 24 Aug 2010 14:51:17 -0400 Subject: [Pw_forum] ambiguous results with vc-relax Message-ID: sorry for interrupting you guys, I didn't follow the whole post before. Pressure calculations need very high ecutoff. And,according to my experience, vc-relax is supposed to be slow. So, I usually avoid vc-relax if possible... Last but not least, I am a student, maybe very wrong. Have a good day. -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/28af1bbb/attachment-0001.htm From guerrathiago at gmail.com Tue Aug 24 23:18:59 2010 From: guerrathiago at gmail.com (Thiago Guerra) Date: Tue, 24 Aug 2010 18:18:59 -0300 Subject: [Pw_forum] Surface simulation.... Message-ID: Dear QE users.... I have some doubts, not exactly related to QE but i need to solve these problems to continue using the QE to finish my calculations on adsorption of some molecules in MgO surface...... I want to simulate an MgO surface (slab) with 7x7 atoms in XxY axes and 6 atoms in Z axis.... I need the positions of the atoms to have my input file, than i can make a "relax" calculation os this surface... I tryed to get the MgO.cif file and make a supercell from it, but i had no success... If you can help me with this i really appreciate.... And i need to know the multiplicity of this surface, how could i know it? Sorry because i have basic questions, and thank you a lot.... ----------------------------------------------------- Thiago Guerra Mestrando - Programa de P?s Gradua??o em Engenharia de Defesa Instituto Militar de Engenharia (IME) Pra?a General Tib?rcio, 80 Praia Vermelha - Rio de Janeiro - RJ CEP: 22290-270 Brazil Mobile: (21) 8444-9186 E-mail: guerrathiago at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/8db084f0/attachment.htm From asafis at yahoo.com.br Tue Aug 24 23:31:49 2010 From: asafis at yahoo.com.br (=?iso-8859-1?Q?=C1lvaro_Alves?=) Date: Tue, 24 Aug 2010 14:31:49 -0700 (PDT) Subject: [Pw_forum] Res: vc-relax, GGA In-Reply-To: References: Message-ID: <596267.84504.qm@web52308.mail.re2.yahoo.com> Dear Nahali Is there any reference in which I get more information about vc-relax? Sincerely, A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil ________________________________ De: Masoud Nahali Para: pw_forum at pwscf.org Enviadas: Ter?a-feira, 24 de Agosto de 2010 15:14:41 Assunto: Re: [Pw_forum] vc-relax, GGA Dear Santos Using vc-relax variable, all cell parameters ( distances and angles) are optimized so one may obtain some parameters lower than expected. Did you consider symmetry in your job or not? this would affect the resuls. I think that your obtained value is plausible. vc-relaxed calculation in quantum espresso works very well and effective. Best Wishes Masoud Nahali SUT Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA >functional. My expectation was that all values of the calculated parameters were >slightly higher than the respective experimental values. But, the angle alpha >showed a value slightly lower. The experimental value is in degree, 103.32, the >calculated value is 102.6. There is some inconsistency in this result? > >Sincerely, >A. S. Santos > >Univesidade Federal Fluminense >Niter?i-Rio de Janeiro-Brasil > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/cf117dcb/attachment.htm From hqzhou at nju.edu.cn Wed Aug 25 07:20:57 2010 From: hqzhou at nju.edu.cn (Huiqun Zhou) Date: Wed, 25 Aug 2010 13:20:57 +0800 Subject: [Pw_forum] ambiguous results with vc-relax References: Message-ID: <5B83706B1C514709AD62A6DCC2F5AC04@solarflare> It's up to what kind of system you are studying. For a system with orthorhombic, monoclinic or triclinic structure, my experience told me that vc-relax is much faster than the "static" method because in those cases you need to do a series of calculations for each parameter, b/a, c/a as well as volume for example of orthorhombic system. huiqun zhou @earth sciences, nanjing university, china ----- Original Message ----- From: jia chen To: pw_forum at pwscf.org Sent: Wednesday, August 25, 2010 2:51 AM Subject: [Pw_forum] ambiguous results with vc-relax sorry for interrupting you guys, I didn't follow the whole post before. Pressure calculations need very high ecutoff. And,according to my experience, vc-relax is supposed to be slow. So, I usually avoid vc-relax if possible... Last but not least, I am a student, maybe very wrong. Have a good day. -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 ------------------------------------------------------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/813f99e3/attachment.htm From raamesh123 at rediffmail.com Wed Aug 25 08:20:51 2010 From: raamesh123 at rediffmail.com (ramesh kumar) Date: 25 Aug 2010 06:20:51 -0000 Subject: [Pw_forum] =?utf-8?q?Local_magnetic_moment_=28Padmaja_Patnaik=29?= Message-ID: <20100825062051.38382.qmail@f6mail-145-222.rediffmail.com> Dear Patnaik i dont know whether i can give you proper answer but i did observe some papers by weht and pickett and Galankis papers on Heusler alloys systems they observed negative magnetic moment...Since Z direction is field direction you can have negative magnetic moment...please check the area under curve for spin down and spin up sub bands (for both positive and negative cases u can get plausible explanation).... hope this helps With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/6dae17a0/attachment.htm From cyrille.barreteau at cea.fr Wed Aug 25 07:23:23 2010 From: cyrille.barreteau at cea.fr (Cyrille Barreteau) Date: Wed, 25 Aug 2010 07:23:23 +0200 Subject: [Pw_forum] Surface simulation.... In-Reply-To: References: Message-ID: <4C74A8CB.1020507@cea.fr> Your question is not very clear to me.. I guess you are trying to build your surface unit cell. If it is the 001 surface this is pretty easy since MgO is cubic. If it is a more complex surface (like a vicinal) you might have to take a pen and do some geometric drawing:-) or else write a little program that generates the atomic coordinates automatically. Once you have your atomic positions you will probably have to transform them again to make them fit the various pwscf formats:-) cyrille ================================================================== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI | email cyrille.barreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ http://iramis.cea.fr/Pisp/cyrille.barreteau/ ================================================================== Thiago Guerra wrote: > Dear QE users.... > > I have some doubts, not exactly related to QE but i need to solve > these problems to continue using the QE to finish my calculations on > adsorption of some molecules in MgO surface...... > > I want to simulate an MgO surface (slab) with 7x7 atoms in XxY axes > and 6 atoms in Z axis.... I need the positions of the atoms to have my > input file, than i can make a "relax" calculation os this surface... > > I tryed to get the MgO.cif file and make a supercell from it, but i > had no success... > > If you can help me with this i really appreciate.... > > And i need to know the multiplicity of this surface, how could i know it? > > Sorry because i have basic questions, and thank you a lot.... > > ----------------------------------------------------- > Thiago Guerra > Mestrando - Programa de P?s Gradua??o em Engenharia de Defesa > Instituto Militar de Engenharia (IME) > Pra?a General Tib?rcio, 80 > Praia Vermelha - Rio de Janeiro - RJ > CEP: 22290-270 > Brazil > > Mobile: (21) 8444-9186 > E-mail: guerrathiago at gmail.com > >------------------------------------------------------------------------ > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- From gianluca.giovannetti at gmail.com Wed Aug 25 08:56:32 2010 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Wed, 25 Aug 2010 08:56:32 +0200 Subject: [Pw_forum] forcing the occupancy of Fe d orbitals Message-ID: Dear All, i`m performing self-consistent calculations on FeSe in some magnetic structure as for example the Stripe-type. once the converge is reached i have calculated the total energy and looking at the ldos i have the numbers corresponding to the occupancies of d orbitals (z2-r2,xy,xz,yx,x2-y2). suppone now i want to increase slightly the occupancy of a given d orbital and increase (of the same amount for example) the occupancy of another d orbital and look again to the total energy performing the self-consistent calculation. can i do somehow in Quantum Espresso? thank you. cheers, Gianluca Giovannetti -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/b4a62ba8/attachment.htm From sclauzer at sissa.it Wed Aug 25 09:22:16 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Wed, 25 Aug 2010 09:22:16 +0200 Subject: [Pw_forum] Res: vc-relax, GGA In-Reply-To: <596267.84504.qm@web52308.mail.re2.yahoo.com> References: <596267.84504.qm@web52308.mail.re2.yahoo.com> Message-ID: <4C74C4A8.3090603@sissa.it> On 08/24/2010 11:31 PM, ?lvaro Alves wrote: > Dear Nahali > > Is there any reference in which I get more information about vc-relax? Hello, have you looked here: http://www.quantum-espresso.org/wiki/index.php/References or in the bibliography of the QE paper? GS > Sincerely, > > A. S. Santos > Univesidade Federal Fluminense > Niter?i-Rio de Janeiro-Brasil > > > > ------------------------------------------------------------------------ > *De:* Masoud Nahali > *Para:* pw_forum at pwscf.org > *Enviadas:* Ter?a-feira, 24 de Agosto de 2010 15:14:41 > *Assunto:* Re: [Pw_forum] vc-relax, GGA > > Dear Santos > > Using vc-relax variable, all cell parameters ( distances and > angles) are optimized so one > may obtain some parameters lower than expected. Did you consider > symmetry in your job or not? this would affect the resuls. > I think that your obtained value > is plausible. vc-relaxed calculation in quantum espresso works very > well and effective. > Best Wishes > Masoud Nahali > SUT > > Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA > functional. My expectation was that all values of the calculated > parameters were > slightly higher than the respective experimental values. But, the > angle alpha > showed a value slightly lower. The experimental value is in > degree, 103.32, the > calculated value is 102.6. There is some inconsistency in this result? > > Sincerely, > A. S. Santos > > Univesidade Federal Fluminense > Niter?i-Rio de Janeiro-Brasil > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/62267108/attachment.htm From mayankaditya at gmail.com Wed Aug 25 13:54:19 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Wed, 25 Aug 2010 17:24:19 +0530 Subject: [Pw_forum] Error in ph.out Message-ID: Dear all QE user I am running my phonon caclculation on parallel machine using 8 processors and there is some error meassage in betwwen the zro.ph.out file. I am a new user. please tell me the possible error in my input file. the error message is : Message from routine mix_potential: file not found, restarting iter # 1 total cpu time : 37578.8 secs av.it.: 15.3 thresh= 0.317E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.537E-11 iter # 7 total cpu time : 37778.2 secs av.it.: 15.1 thresh= 0.429E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.568E-12 End of electric fields calculation Dielectric constant in cartesian axis ( 4.934251272 0.100380641 0.000000000 ) ( 0.099903993 5.367494421 0.000000000 ) ( 0.000000000 0.000000000 5.372792300 ) Message from routine mix_potential: file not found, restarting iter # 1 total cpu time : 38083.2 secs av.it.: 16.0 thresh= 0.277E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.916E-11 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from davcio : error # 99 error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from davcio : error # 99 error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... From seung43210 at yahoo.com Wed Aug 25 17:33:50 2010 From: seung43210 at yahoo.com (seunghwan lee) Date: Wed, 25 Aug 2010 08:33:50 -0700 (PDT) Subject: [Pw_forum] NEB error Message-ID: <185045.63058.qm@web50503.mail.re2.yahoo.com> Dear All, I am having a trouble with running NEB calculation. I keep getting "cholesky decomposition error" for the first image during iteration #2 from pzpotrf : error # 1 problems computing cholesky decomposition The problem occurs during the first SCF iteration. What's strange is that if I take the coordinates of image#1 and run SCF calculation, there is no problem. I usually change the coordinates a little if I have this problem during geometry optimization, but it doesn't look like that will solve the problem. Here is the relevant part of my input file &system ibrav=6 a=18.0 b=18.0 c=10.0012 cosab=0.0 cosac=0.0 cosbc=0.0 nat = 82 ntyp = 2 ecutwfc = 20 ecutrho = 240 occupations = 'smearing' degauss = 0.01 smearing = "cold" nspin = 2, starting_magnetization(1)=0.5 starting_magnetization(2)=0.7 nosym=.true. / &electrons electron_maxstep = 200 mixing_beta = 0.4 conv_thr = 1.0d-7 mixing_mode = 'plain' / &IONS CI_scheme = "no-CI" ds = 4.D0, num_of_images = 10, opt_scheme = "broyden", k_max = 0.040D0, k_min = 0.025D0, use_freezing = .TRUE., path_thr = 0.08D0, bfgs_ndim = 3, pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / Any advice will be appreciated. Thank you. Seunghwan Lee University of North Carolina From w2agz at pacbell.net Wed Aug 25 23:31:14 2010 From: w2agz at pacbell.net (w2agz) Date: Wed, 25 Aug 2010 14:31:14 -0700 Subject: [Pw_forum] Praseodymium Pseudopotential(s) Message-ID: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> Ciao Tutti (especially Paolo, Mateo etc.), OK, I've been away for a while, busy with energy issues and trying to understand why Alex Mueller may have been on the right track wrt to explaining why high temperature superconductivity manifests in the copper oxide perovskites. PW_FORUM is not the right place to "advertize" one's publications, but I owe much to the QE community and its creators and contributors. Contact me if you're interested in further info. The reason for this posting is as follows: (1) I'd like to investigate via QE-DFT the "properties" of several Pr, alkaline earth-oxide perovskites, and thus need to have an appropiate Pr pseudopotential, one that would be compatible with the PP library of QE. (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS, NC-PS), I could find "none" that were pregenerated. (3) Therefore, I may be "on my own," and would appreciate advice: a. Is the community aware of any suitable Pr PPs I could obtain and use? b. If not, I'd appreciate advice on how to generate my own, using either the "famous" ld1.x, or a suitable equivalent c. Does anyone know about or use the "Octopus" site (http://www.tddft.org/programs/octopus) (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . Simply put, it can be either 3+ or 4+.or somewhere in between - the 4f states are known to hybidize extensively. Studies I did at IBM on the Pr-1237 system indicated its ground quantum state may be in some sort of "heavy fermion" configuration. Think about it. Why is not Pr-1237 superconducting.or even metallic, even though its crystal structure is nearly identical to Y-1237? That's the most unsolved mystery of 20th century condensed matter physics.next to why the copper oxide perovskites are superconducting at all. Finally, I remind all of the wisdom of David Vanderbilt's remark, something to the effect, "Pseudopotential generation is a black art." Paolo, can you work your magic? Ciao, -Paul -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/22a551e7/attachment.htm From stewart at cnf.cornell.edu Thu Aug 26 04:06:19 2010 From: stewart at cnf.cornell.edu (Derek Stewart) Date: Wed, 25 Aug 2010 22:06:19 -0400 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> Message-ID: <4C75CC1B.4030500@cnf.cornell.edu> Hi Paul, I know of two Abinit pseudopotentials for Pr (one Troullier-Martins and another Hartwigsen-Godecker-Hutter one). I have included them in the database of pseudopotentials I am constructing at Cornell. You can find them here: http://charter.cnf.cornell.edu/psplist.php?element=Pr With a little bit of luck, you may be able to convert them to Quantum Espresso or at least gain some insight into how to construct your own. Please note that I have not tried any calculations with these pseudopotentials, so I can't attest to their accuracy. Paolo may be able to use his magic to construct something much better. If you end up testing them out, please let me know the results so I can include that info in the database. If you convert them to other formats, I would be interested in those files as well. Best of luck! Derek ################################ Derek Stewart, Ph. D. Senior Research Associate ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 On 8/25/2010 5:31 PM, w2agz wrote: > > Ciao Tutti (especially Paolo, Mateo etc.), > > OK, I've been away for a while, busy with energy issues and trying to > understand why Alex Mueller may have been on the right track wrt to > explaining why high temperature superconductivity manifests in the > copper oxide perovskites. PW_FORUM is not the right place to > "advertize" one's publications, but I owe much to the QE community and > its creators and contributors. Contact me if you're interested in > further info. > > The reason for this posting is as follows: > > (1) I'd like to investigate via QE-DFT the "properties" of several Pr, > alkaline earth-oxide perovskites, and thus need to have an appropiate > Pr pseudopotential, one that would be compatible with the PP library > of QE. > > (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites > (US-PS, NC-PS), I could find "none" that were pregenerated. > > (3) Therefore, I may be "on my own," and would appreciate advice: > > a. Is the community aware of any suitable Pr PPs I could obtain and use? > > b. If not, I'd appreciate advice on how to generate my own, using > either the "famous" ld1.x, or a suitable equivalent > > c. Does anyone know about or use the "Octopus" site > (http://www.tddft.org/programs/octopus) > > (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . Simply > put, it can be either 3+ or 4+...or somewhere in between -- the 4f > states are known to hybidize extensively. Studies I did at IBM on the > Pr-1237 system indicated its ground quantum state may be in some sort > of "heavy fermion" configuration. Think about it. Why is not Pr-1237 > superconducting...or even metallic, even though its crystal structure > is nearly identical to Y-1237? That's the most unsolved mystery of > 20^th century condensed matter physics...next to why the copper oxide > perovskites are superconducting at all. > > Finally, I remind all of the wisdom of David Vanderbilt's remark, > something to the effect, "Pseudopotential generation is a black art." > > Paolo, can you work your magic? > > Ciao, -Paul > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/0d4925d5/attachment-0001.htm From bxu4 at mail.ustc.edu.cn Thu Aug 26 05:02:33 2010 From: bxu4 at mail.ustc.edu.cn (Bo Xu) Date: Thu, 26 Aug 2010 11:02:33 +0800 (CST) Subject: [Pw_forum] calculations in finite electric field Message-ID: <29795825.515451282791753766.JavaMail.coremail@mailweb> Hello QE users: I want to do calculations for the systems in the finite electric field, just similar to example30. However, when I tested the example30, I found some problems. 1. When I use the input file ?mgo.cp.cg.efield.in? to calculate the system?s properties keeping the position of the atoms fixed in the experimental equilibrium positions in the presence of an electric field E of 0.001 a. u. along the 3rd direction, the forces on the atoms are difference from those in ?/emample30/reference/mgo.cp.cg.efield.out?. For the calculated results (should be found in the ?/tmp/mgo.for? file), the force on Mg atom in the z direction is 0.1955E-02 a.u., which is almost the same at that in ?/emample30/reference/mgo.cp.cg.efield.out?, whereas the force on O atom in the z direction is -0.1096E-02 a.u., which is about half of that in ?/emample30/reference/mgo.cp.cg.efield.out?. The forces on Mg and O atoms in the z direction are 0.1955E-02 and -0.2040E-02 a.u. in ?/emample30/reference/mgo.cp.cg.efield.out?. So, I just want to know why there is so large difference between the calculated results and the reference results. 2. Another problem is that the masses of O atom in ?mgo.cp.cg.in?, ?mgo.cp.cg.efield.in?, ?mgo.cp.damp.efield.in? are 12.01, 12.01, and 1, respectively. Is that wrong? I would appreciate if someone can response for this. Regards, Xu Bo From yanjiaxu at gmail.com Thu Aug 26 08:36:29 2010 From: yanjiaxu at gmail.com (jiaxu yan) Date: Thu, 26 Aug 2010 14:36:29 +0800 Subject: [Pw_forum] Partial Phonon Density Of States Message-ID: Dear PWscf users, I performed a phonon calculation but I can't calculate the Partial Phonon Density Of States. Could you tell me how it can be calculated ? Thank you very much Yan Jiaxu School of Physical and Mathematical Sciences Nanyang Technological University, Singapore ** * * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/ac020e0f/attachment.htm From degironc at sissa.it Thu Aug 26 09:21:52 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Thu, 26 Aug 2010 09:21:52 +0200 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> Message-ID: <4C761610.8050108@sissa.it> Dear Paul, I have no experience with Praseodymium but have been involved in some calculations with Cerium that shares with it the mixed valence nature. Stefano Fabris (here in cc) generated a couple of pseudopotentials that were successfully used in a number of studies. He can send you more info... and possibly post the pseudos on the web... Beware however that in order to obtain even qualitatively sensible results with Ce (and I guess also with Pr) DFT+U or a similarly self-interaction corrected scheme is mandatory. best regards, Stefano de Gironcoli w2agz wrote: > Ciao Tutti (especially Paolo, Mateo etc.), > > > > OK, I've been away for a while, busy with energy issues and trying to understand why Alex Mueller may have been on the right track wrt to explaining why high temperature superconductivity manifests in the copper oxide perovskites. PW_FORUM is not the right place to "advertize" one's publications, but I owe much to the QE community and its creators and contributors. Contact me if you're interested in further info. > > > > The reason for this posting is as follows: > > (1) I'd like to investigate via QE-DFT the "properties" of several Pr, alkaline earth-oxide perovskites, and thus need to have an appropiate Pr pseudopotential, one that would be compatible with the PP library of QE. > > (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS, NC-PS), I could find "none" that were pregenerated. > > (3) Therefore, I may be "on my own," and would appreciate advice: > > a. Is the community aware of any suitable Pr PPs I could obtain and use? > > b. If not, I'd appreciate advice on how to generate my own, using either the "famous" ld1.x, or a suitable equivalent > > c. Does anyone know about or use the "Octopus" site (http://www.tddft.org/programs/octopus) > > (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . Simply put, it can be either 3+ or 4+.or somewhere in between - the 4f states are known to hybidize extensively. Studies I did at IBM on the Pr-1237 system indicated its ground quantum state may be in some sort of "heavy fermion" configuration. Think about it. Why is not Pr-1237 superconducting.or even metallic, even though its crystal structure is nearly identical to Y-1237? That's the most unsolved mystery of 20th century condensed matter physics.next to why the copper oxide perovskites are superconducting at all. > > > > Finally, I remind all of the wisdom of David Vanderbilt's remark, something to the effect, "Pseudopotential generation is a black art." > > > > Paolo, can you work your magic? > > > > Ciao, -Paul > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From m.saghayezhian at gmail.com Thu Aug 26 11:36:23 2010 From: m.saghayezhian at gmail.com (Mohammad Saghayezhian) Date: Thu, 26 Aug 2010 10:36:23 +0100 Subject: [Pw_forum] constraint vc-relax Message-ID: Dear All, I want to relax the lattice parameters of a orthorhombic lattice, but one of parameters should be hold fixed and the remaining 2 are free to relax. how can i perform this task in PWscf? Any help would be appreciated. Regards. ------------------------------------------------------------------- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 ------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/eace7f71/attachment.htm From Michael at ihpc.a-star.edu.sg Thu Aug 26 11:40:55 2010 From: Michael at ihpc.a-star.edu.sg (Michael Sullivan) Date: Thu, 26 Aug 2010 17:40:55 +0800 Subject: [Pw_forum] constraint vc-relax In-Reply-To: References: Message-ID: <235887FC8686C543B24F9DF2A01CBE04027B7395@S3-EXCHMB03.shared-svc.local> Hi, That would be cell_dofree in &CELL: http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3902439 Mike michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Mohammad Saghayezhian Sent: Thursday, August 26, 2010 5:36 PM To: pw_forum at pwscf.org Subject: [Pw_forum] constraint vc-relax Dear All, I want to relax the lattice parameters of a orthorhombic lattice, but one of parameters should be hold fixed and the remaining 2 are free to relax. how can i perform this task in PWscf? Any help would be appreciated. Regards. ------------------------------------------------------------------- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 ------------------------------------------------------------------- IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/9c990745/attachment.htm From lfhuang at theory.issp.ac.cn Thu Aug 26 12:04:14 2010 From: lfhuang at theory.issp.ac.cn (=?utf-8?B?bGZodWFuZw==?=) Date: Thu, 26 Aug 2010 18:04:14 +0800 Subject: [Pw_forum] =?utf-8?q?Partial_Phonon_Density_Of_States?= Message-ID: <20100826100414.7716.qmail@ms.hfcas.ac.cn> Dear Jiaxu Yan: The executables in the QHA directory (in QE4.2) can help you get the partial phonon dos. The square of the modula of the displacement of each atom is used, which can be written as: Partial_DOS=Total_DOS*|e|^2 Best Wishes! Yours Sincerely L. F. Huang > Date: Thu, 26 Aug 2010 14:36:29 +0800 > From: jiaxu yan > Subject: [Pw_forum] Partial Phonon Density Of States > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear PWscf users, > > I performed a phonon calculation but I can't calculate the Partial Phonon > Density Of States. > Could you tell me how it can be calculated ? Thank you very much > > > Yan Jiaxu > > School of Physical and Mathematical Sciences > > Nanyang Technological University, Singapore > ------ ====================================================================== L.F.Huang(???) DFT and phonon physics ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn ====================================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/45aaa271/attachment.htm From eyvaz_isaev at yahoo.com Thu Aug 26 15:17:14 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 26 Aug 2010 06:17:14 -0700 (PDT) Subject: [Pw_forum] Partial Phonon Density Of States In-Reply-To: References: Message-ID: <874711.59318.qm@web65705.mail.ac4.yahoo.com> Hi, Use QHA ins your QE case. Any question, please contact me. Bestst, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: jiaxu yan To: pw_forum at pwscf.org Sent: Thu, August 26, 2010 8:36:29 AM Subject: [Pw_forum] Partial Phonon Density Of States Dear PWscf users, I performed a phonon calculation but I can't calculate the Partial Phonon Density Of States. Could you tell me how it can be calculated ? Thank you very much Yan Jiaxu School of Physical and Mathematical Sciences Nanyang Technological University, Singapore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/23083b41/attachment-0001.htm From w2agz at pacbell.net Fri Aug 27 01:06:26 2010 From: w2agz at pacbell.net (w2agz) Date: Thu, 26 Aug 2010 16:06:26 -0700 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <4C75CC1B.4030500@cnf.cornell.edu> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> <4C75CC1B.4030500@cnf.cornell.edu> Message-ID: <1B2AAE695C504D6EA33B5880C20CAED4@w2agzhp9280> Thanks, Derek, I'll download your Abinit PPs and let you know the results. It will be a while, though. I also hope Paolo will "wave his wand" as well! Regards, -Paul From: Derek Stewart Sent: Wednesday, August 25, 2010 7:06 PM To: PWSCF Forum Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s) Hi Paul, I know of two Abinit pseudopotentials for Pr (one Troullier-Martins and another Hartwigsen-Godecker-Hutter one). I have included them in the database of pseudopotentials I am constructing at Cornell. You can find them here: http://charter.cnf.cornell.edu/psplist.php?element=Pr With a little bit of luck, you may be able to convert them to Quantum Espresso or at least gain some insight into how to construct your own. Please note that I have not tried any calculations with these pseudopotentials, so I can't attest to their accuracy. Paolo may be able to use his magic to construct something much better. If you end up testing them out, please let me know the results so I can include that info in the database. If you convert them to other formats, I would be interested in those files as well. Best of luck! Derek ################################ Derek Stewart, Ph. D. Senior Research Associate ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 On 8/25/2010 5:31 PM, w2agz wrote: Ciao Tutti (especially Paolo, Mateo etc.), OK, I've been away for a while, busy with energy issues and trying to understand why Alex Mueller may have been on the right track wrt to explaining why high temperature superconductivity manifests in the copper oxide perovskites. PW_FORUM is not the right place to "advertize" one's publications, but I owe much to the QE community and its creators and contributors. Contact me if you're interested in further info. The reason for this posting is as follows: (1) I'd like to investigate via QE-DFT the "properties" of several Pr, alkaline earth-oxide perovskites, and thus need to have an appropiate Pr pseudopotential, one that would be compatible with the PP library of QE. (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS, NC-PS), I could find "none" that were pregenerated. (3) Therefore, I may be "on my own," and would appreciate advice: a. Is the community aware of any suitable Pr PPs I could obtain and use? b. If not, I'd appreciate advice on how to generate my own, using either the "famous" ld1.x, or a suitable equivalent c. Does anyone know about or use the "Octopus" site (http://www.tddft.org/programs/octopus) (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . Simply put, it can be either 3+ or 4+.or somewhere in between - the 4f states are known to hybidize extensively. Studies I did at IBM on the Pr-1237 system indicated its ground quantum state may be in some sort of "heavy fermion" configuration. Think about it. Why is not Pr-1237 superconducting.or even metallic, even though its crystal structure is nearly identical to Y-1237? That's the most unsolved mystery of 20th century condensed matter physics.next to why the copper oxide perovskites are superconducting at all. Finally, I remind all of the wisdom of David Vanderbilt's remark, something to the effect, "Pseudopotential generation is a black art." Paolo, can you work your magic? Ciao, -Paul _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/fc9a0583/attachment.htm From w2agz at pacbell.net Fri Aug 27 03:11:26 2010 From: w2agz at pacbell.net (w2agz) Date: Thu, 26 Aug 2010 18:11:26 -0700 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <4C761610.8050108@sissa.it> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> <4C761610.8050108@sissa.it> Message-ID: <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> Hi Stefano(s), Thanks for your feedback. I wouldn't be surprised that praseodymium would have similar issues as cerium. Ce is [Xe]4f 5d 6s2 and Pr [Xe]4f3 6s2, and, as I mentioned below, Pr-1237 is the only lanthanide copper oxide perovskite that doesn't superconduct. (The Ce copper oxides don't form in the same perovskite structure). In any event, your comment that correlations in these materials are very cogent, and that employing a LDA+U framework is mandatory. You mentioned "...posting pseudos on the web"...is it possible for QE users to submit PPs they've found handy to the QE Wiki? I constructed a PP favoring the Cu 3d9 4s2 configuration which I found very useful for calculating ground state antiferromagnetic properties of CuO, both as tenorite and tetragonal rocksalt. I generated it using the QE PP code, and could make it available (no guarantees, of course!). -Paul -------------------------------------------------- From: "Stefano de Gironcoli" Sent: Thursday, August 26, 2010 12:21 AM To: "PWSCF Forum" Cc: "Stefano Fabris" Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s) > Dear Paul, > I have no experience with Praseodymium but have been involved in some > calculations with Cerium that shares with it the mixed valence nature. > Stefano Fabris (here in cc) generated a couple of pseudopotentials > that were successfully used in a number of studies. He can send you > more info... and possibly post the pseudos on the web... > Beware however that in order to obtain even qualitatively sensible > results with Ce (and I guess also with Pr) DFT+U or a similarly > self-interaction corrected scheme is mandatory. > best regards, > Stefano de Gironcoli > > > w2agz wrote: >> Ciao Tutti (especially Paolo, Mateo etc.), >> >> >> >> OK, I've been away for a while, busy with energy issues and trying to >> understand why Alex Mueller may have been on the right track wrt to >> explaining why high temperature superconductivity manifests in the copper >> oxide perovskites. PW_FORUM is not the right place to "advertize" one's >> publications, but I owe much to the QE community and its creators and >> contributors. Contact me if you're interested in further info. >> >> >> >> The reason for this posting is as follows: >> >> (1) I'd like to investigate via QE-DFT the "properties" of several Pr, >> alkaline earth-oxide perovskites, and thus need to have an appropiate Pr >> pseudopotential, one that would be compatible with the PP library of QE. >> >> (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites >> (US-PS, NC-PS), I could find "none" that were pregenerated. >> >> (3) Therefore, I may be "on my own," and would appreciate advice: >> >> a. Is the community aware of any suitable Pr PPs I could obtain and >> use? >> >> b. If not, I'd appreciate advice on how to generate my own, using >> either the "famous" ld1.x, or a suitable equivalent >> >> c. Does anyone know about or use the "Octopus" site >> (http://www.tddft.org/programs/octopus) >> >> (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . Simply >> put, it can be either 3+ or 4+.or somewhere in between - the 4f states >> are known to hybidize extensively. Studies I did at IBM on the Pr-1237 >> system indicated its ground quantum state may be in some sort of "heavy >> fermion" configuration. Think about it. Why is not Pr-1237 >> superconducting.or even metallic, even though its crystal structure is >> nearly identical to Y-1237? That's the most unsolved mystery of 20th >> century condensed matter physics.next to why the copper oxide perovskites >> are superconducting at all. >> >> >> >> Finally, I remind all of the wisdom of David Vanderbilt's remark, >> something to the effect, "Pseudopotential generation is a black art." >> >> >> >> Paolo, can you work your magic? >> >> >> >> Ciao, -Paul >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From masoudnahali at live.com Fri Aug 27 09:53:57 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Fri, 27 Aug 2010 12:23:57 +0430 Subject: [Pw_forum] plotband.x and displaying style Message-ID: Dear QE Users When I use plotband.x to produce the band structure, the output PS file is a mixed of points and lines. Is there a way that the plotband.x produces only points in the PS file and neglect the lines ? Since, sometimes the bands are too close to each other and using line and point style will cause some noisy display and so I need displaying the points only. I would appreciate your help and thank you in advance. Best Wishes Masoud Nahali SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/a45019a8/attachment.htm From mayankaditya at gmail.com Fri Aug 27 10:53:04 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Fri, 27 Aug 2010 14:23:04 +0530 Subject: [Pw_forum] crossing of phonon branches Message-ID: Hi In the phonon calculation the after matdyn.x run, we got the phonon frequency but they are not in correct order, I mean at different q point the phonon branches are crossing each other. Mayank BHU(INDIA) From sclauzer at sissa.it Fri Aug 27 11:23:26 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Fri, 27 Aug 2010 11:23:26 +0200 Subject: [Pw_forum] plotband.x and displaying style In-Reply-To: References: Message-ID: <227295F7-3C23-406F-8644-420E209ADD25@sissa.it> You can modify the postscript file using this bash onliner. Suppose your PS file is named file1.ps, then simply do grep -v dot file1.ps > file2.ps and you will get the same graph without dots in file2.ps HTH GS Il giorno 27/ago/2010, alle ore 09.53, Masoud Nahali ha scritto: > Dear QE Users > > When I use plotband.x to produce the band structure, the output PS file is a mixed of points and lines. > Is there a way that the plotband.x produces only points in the PS file and neglect the lines ? > Since, sometimes the bands are too close to each other and using line and point style will cause some noisy display and so I need displaying the points only. > > I would appreciate your help and thank you in advance. > > > Best Wishes > Masoud Nahali > SUT > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/5742ef70/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100827/5742ef70/attachment.bin From didi5158 at gmail.com Fri Aug 27 11:37:25 2010 From: didi5158 at gmail.com (Wang Di) Date: Fri, 27 Aug 2010 17:37:25 +0800 Subject: [Pw_forum] the input of fhi2upf.x Message-ID: Dear all: I download the NCPP pseuodopotential for Li from abinit website and use the fhi2upf.x tools to convert to UPF format. the electron configuration of Li element is 1s2 2s2. So I input the parameter of '' label, occupancy" : ------------------ Wavefunction # 1: label, occupancy > 2s 1 Wavefunction # 2: label, occupancy > 2p 0 Wavefunction # 3: label, occupancy > 3s 0 Wavefunction # 4: label, occupancy > 3p 0 ------------------ I don't know whether the input is right? But I feel something were wrong in the converted UPF file . ------------------ nl pl l occupancy 2s 0 0 1 2p 0 1 0 3s 0 2 0 3p 0 3 0 ------------------ Why the l value of 3s and 3p state is 2 and 3 ? whether it is the result of the wrong input? According Paolo's advices that "the labels of l=0 to lmax valence orbitals (in the order:s,p,d,f,..)and a reasonable value for their occupancy" in previous Questions, the input is changed into: ------------------ Wavefunction # 1: label, occupancy > 2s 1 Wavefunction # 2: label, occupancy > 2p 0 Wavefunction # 3: label, occupancy > 2d 0 Wavefunction # 4: label, occupancy > 2f 0 ------------------ however the l value conflict with the n value in this case, the converted file seem to be right. ------------------ nl pl l occupancy 2s 0 0 1 2p 0 1 0 2d 0 2 0 2f 0 3 0 ------------- So I was confused by the case, which input is right and how to do with the "light atom" case? Could someone tell me? Thanks in advance! Wang Di -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/a40aeb96/attachment.htm From eyvaz_isaev at yahoo.com Fri Aug 27 12:04:28 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Fri, 27 Aug 2010 03:04:28 -0700 (PDT) Subject: [Pw_forum] crossing of phonon branches In-Reply-To: References: Message-ID: <63393.53635.qm@web65702.mail.ac4.yahoo.com> Hi, Well, what is the problem? Is it for a known system? Why do you think they should cross? Anyway, go to PlotPhon in QE (4.2) and try it. Bests, Eyvaz ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: mayank gupta To: pw_forum at pwscf.org Sent: Fri, August 27, 2010 10:53:04 AM Subject: [Pw_forum] crossing of phonon branches Hi In the phonon calculation the after matdyn.x run, we got the phonon frequency but they are not in correct order, I mean at different q point the phonon branches are crossing each other. Mayank BHU(INDIA) _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/639c52c7/attachment.htm From tkaloni at gmail.com Fri Aug 27 16:44:29 2010 From: tkaloni at gmail.com (Thaneshwor Kaloni) Date: Fri, 27 Aug 2010 20:14:29 +0530 Subject: [Pw_forum] Hi Message-ID: Dear All Is there any provision such that one can calculate the conductivity of graphene using QE? Thanks a lot in advance! Sincerely T P Kaloni S N Bose National Centre for Basic Science kolkata INDIA -- Thaneshwor P Kaloni -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/acc081ef/attachment.htm From nkxirainbow at gmail.com Fri Aug 27 16:47:42 2010 From: nkxirainbow at gmail.com (xirainbow) Date: Fri, 27 Aug 2010 22:47:42 +0800 Subject: [Pw_forum] Hi In-Reply-To: References: Message-ID: Yes?you can try *pwcond*.x. On Fri, Aug 27, 2010 at 10:44 PM, Thaneshwor Kaloni wrote: > Dear All > Is there any provision such that one can calculate the conductivity of > graphene using QE? > Thanks a lot in advance! > Sincerely > T P Kaloni > S N Bose National Centre for Basic Science > kolkata > INDIA > > > -- > Thaneshwor P Kaloni > ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/57c83354/attachment.htm From chengyu.young at gmail.com Fri Aug 27 16:53:57 2010 From: chengyu.young at gmail.com (chengyu yang) Date: Fri, 27 Aug 2010 10:53:57 -0400 Subject: [Pw_forum] semiconducting CNT/metallic CNT Message-ID: Dear all, I have calculated the charge density for CNT/Cu system, and now my advisor told me the carbon nanotube I used is metallic one, and he needs to calculate a semiconductor CNT. I know I should change either the smearing part or the degauss value, but I don't know how to change it. Can someone teach me how and why? I really appreciate it. Best regards. Chengyu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/40c90b53/attachment-0001.htm From degironc at sissa.it Fri Aug 27 16:58:15 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Fri, 27 Aug 2010 16:58:15 +0200 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> <4C761610.8050108@sissa.it> <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> Message-ID: <4C77D287.5050302@sissa.it> Dear Paul, I inquired Paolo Giannozzi and he said that, in view of the very few contributions we add so far, there isn't a working web procedure where to upload pseudopotentials automatically. If you send me the Cu pseudo you have generated (including any info that you think can be useful to post under "details") we will upload it on the web site thank you, stefano w2agz wrote: > You mentioned "...posting pseudos on the web"...is it possible for QE users > to submit PPs they've found handy to the QE Wiki? I constructed a PP > favoring the Cu 3d9 4s2 configuration which I found very useful for > calculating ground state antiferromagnetic properties of CuO, both as > tenorite and tetragonal rocksalt. I generated it using the QE PP code, and > could make it available (no guarantees, of course!). > > -Paul > From chengyu.young at gmail.com Fri Aug 27 17:22:48 2010 From: chengyu.young at gmail.com (chengyu yang) Date: Fri, 27 Aug 2010 11:22:48 -0400 Subject: [Pw_forum] semiconducting CNT/metallic CNT In-Reply-To: References: Message-ID: Dear all, I have calculated the charge density for CNT/Cu system, and now my advisor told me the carbon nanotube I used is metallic one, and he needs to calculate a semiconductor CNT. I know I should change either the smearing part or the degauss value, but I don't know how to change it. Can someone teach me how and why? I really appreciate it. Best regards. Chengyu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/1b9d0c89/attachment.htm From nkxirainbow at gmail.com Fri Aug 27 17:27:22 2010 From: nkxirainbow at gmail.com (xirainbow) Date: Fri, 27 Aug 2010 23:27:22 +0800 Subject: [Pw_forum] semiconducting CNT/metallic CNT In-Reply-To: References: Message-ID: Dear Chengyu: For semiconductor, the degauss should be zero. That means the occupancy is 1. On Fri, Aug 27, 2010 at 10:53 PM, chengyu yang wrote: > Dear all, > I have calculated the charge density for CNT/Cu system, and now my > advisor told me the carbon nanotube I used is metallic one, and he needs to > calculate a semiconductor CNT. > I know I should change either the smearing part or the degauss value, but I > don't know how to change it. Can someone teach me how and why? I really > appreciate it. > Best regards. > > Chengyu > > ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/a691913c/attachment.htm From jperaltac at gmail.com Fri Aug 27 17:29:20 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Fri, 27 Aug 2010 10:29:20 -0500 Subject: [Pw_forum] Improve convergence, slab and electric field. Message-ID: Dear pw_forum I try to simulate a metallic slab under a electric field. In order to improve the convergence, I checked this web page : http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html I tried all the suggestion (except band number increase) and the process continue with a very slow convergence, after 283 iterations the ethr=1.2E-9. The important part of the input file is : &CONTROL calculation = 'scf' ... tefield = .true. dipfield = .true. / &SYSTEM ibrav = 0 celldm(1) = 1.0 nat = 21 ntyp = 1 ecutwfc = 30 ecutrho = 500 degauss = 0.03 occupations = 'smearing' smearing = 'mv' nspin = 2 starting_magnetization= 0.1 edir = 3 emaxpos = 0.9 eopreg = 0.2 eamp = 0.019447 / &ELECTRONS electron_maxstep = 300 mixing_mode = 'local-TF' mixing_beta = 0.1 mixing_ndim = 10 / ... K_POINTS (automatic) 6 6 6 0 0 0 ... This process use approx 5Gb of data in the associated files. My question are, -If I increase the band number, The space disk will be more? -Do you have suggestion about how to proceed in order to avoid this I/O increase. and improve the convergence or velocity. -I'm (over/under)estimating some previous value?, k-points, mixing_*, ecut*? Thanks in advance Joaquin Peralta Materials Science and Engineering Iowa State University. -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://www.lpmd.cl/jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/16bd0a62/attachment.htm From ndzsau at yahoo.co.uk Fri Aug 27 18:18:54 2010 From: ndzsau at yahoo.co.uk (Nguyen Doan Sau) Date: Fri, 27 Aug 2010 09:18:54 -0700 (PDT) Subject: [Pw_forum] nonzero dos at Fermi level In-Reply-To: Message-ID: <404813.8709.qm@web28614.mail.ukl.yahoo.com> Hi there, I have a problem related to DOS at fermi level. Let me start with my scf file first ------------- ?&system ??? ibrav=0, celldm(1)=0 , nat=22, ntyp=4, ????? ecutwfc =37.0, occupations='smearing', smearing='gauss', degauss=0.01, nelec=156 ??? nspin= 1, ?/ ?&electrons ? electron_maxstep= 300 ??? mixing_mode = 'plain' ??? mixing_beta = 0.2 ??? conv_thr =? 1.0d-6 ??? diagonalization= 'david' ?/ -------------- My pseudopotentials are norm conversing, which are generated by? ld1.x and their transferability is OK. here is the output ---------- the Fermi energy is???? 3.4391 ev !??? total energy????????????? =?? -1213.21835062 Ry ???? Harris-Foulkes estimate?? =?? -1213.21835085 Ry ???? estimated scf accuracy??? 156/2 and delete smearing variable. ------------ Is there anyone had this problem before and please help me to fix that. Sau Nguyen U of Houston -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/5bf49c56/attachment.htm From karthik.guda at gmail.com Fri Aug 27 19:06:19 2010 From: karthik.guda at gmail.com (Guda Karthik) Date: Fri, 27 Aug 2010 13:06:19 -0400 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: References: Message-ID: Your ecutwfc is too low. Check that. and ecutrho should be 8-10 times ecutwfc. The celldm(1) cannot be 1.0. What are the units? check that. On Fri, Aug 27, 2010 at 11:29 AM, joaquin peralta wrote: > Dear pw_forum > > I try to simulate a metallic slab under a electric field. In order to > improve the convergence, I checked this web page : > > http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html > > I tried all the suggestion (except band number increase) and the process > continue with a very slow convergence, after 283 iterations the ethr=1.2E-9. > The important part of the input file is : > > &CONTROL > calculation = 'scf' > ... > tefield = .true. > dipfield = .true. > / > &SYSTEM > ibrav = 0 > celldm(1) = 1.0 > nat = 21 > ntyp = 1 > ecutwfc = 30 > ecutrho = 500 > degauss = 0.03 > occupations = 'smearing' > smearing = 'mv' > nspin = 2 > starting_magnetization= 0.1 > edir = 3 > emaxpos = 0.9 > eopreg = 0.2 > eamp = 0.019447 > / > &ELECTRONS > electron_maxstep = 300 > mixing_mode = 'local-TF' > mixing_beta = 0.1 > mixing_ndim = 10 > / > ... > K_POINTS (automatic) > 6 6 6 0 0 0 > ... > This process use approx 5Gb of data in the associated files. > > My question are, > -If I increase the band number, The space disk will be more? > -Do you have suggestion about how to proceed in order to avoid this I/O > increase. and improve the convergence or velocity. > -I'm (over/under)estimating some previous value?, k-points, mixing_*, > ecut*? > > Thanks in advance > Joaquin Peralta > Materials Science and Engineering > Iowa State University. > > -- > ---------------------------------------------------- > Group of NanoMaterials > ---------------------------------------------------- > http://www.gnm.cl > ---------------------------------------------------- > Joaqu?n Andr?s Peralta Camposano > ---------------------------------------------------- > http://www.lpmd.cl/jperalta > > In a world without frontiers, > who needs Gates and Win. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/bb265a3c/attachment-0001.htm From giannozz at democritos.it Fri Aug 27 19:42:06 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Fri, 27 Aug 2010 19:42:06 +0200 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: References: Message-ID: <7916C6E8-696B-43A8-A0B7-D01253508E3F@democritos.it> On Aug 27, 2010, at 19:06 , Guda Karthik wrote: > The celldm(1) cannot be 1.0 actually it can be any value, as long as the primitive vectors are consistent. Not a good idea, though. I never understood why among the 1001 available methods to specify a crystal cell, the most popular are invariably the most awkward P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From chengyu.young at gmail.com Fri Aug 27 20:49:43 2010 From: chengyu.young at gmail.com (chengyu yang) Date: Fri, 27 Aug 2010 14:49:43 -0400 Subject: [Pw_forum] semiconducting CNT/metallic CNT In-Reply-To: References: Message-ID: Thanks xirainbow, but when I changed the degauss to 0, the software said i need to expand the value. I guess because there're Cu atoms in this system. can anybody give me an direction? The following are the script i used. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , prefix = '22' , / &SYSTEM ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0.213765379 nat = 10,ntyp = 2,ecutwfc = 75 , occupations='smearing', smearing='gaussian', degauss=0 / &ELECTRONS conv_thr = 1.0d-8 , mixing_beta = 0.7 , / ATOMIC_SPECIES C 12.01100 C.pz-vbc.UPF Cu 63.55 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS angstrom C 1.402181 -0.000000 -1.233916 C 0.682146 1.225067 -1.233916 C -0.000000 1.402181 -0.000000 C -1.225067 0.682146 -0.000000 C -1.402181 -0.000000 -1.233916 C -0.682146 -1.225067 -1.233916 C -0.000000 -1.402181 -0.000000 C 1.225067 -0.682146 -0.000000 Cu 0 2.804362 0 Cu -1.402181 2.428648737 0 K_POINTS automatic 1 1 5 0 0 0 2010/8/27 xirainbow > Dear Chengyu: > For semiconductor, the degauss should be zero. > That means the occupancy is 1. > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/4328799c/attachment.htm From jperaltac at gmail.com Fri Aug 27 20:50:48 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Fri, 27 Aug 2010 13:50:48 -0500 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: <7916C6E8-696B-43A8-A0B7-D01253508E3F@democritos.it> References: <7916C6E8-696B-43A8-A0B7-D01253508E3F@democritos.it> Message-ID: Thanks for the answers. In my case i'm using Vanderbilt ultrasoft pseudopotential Al.pbe-n-van.UPF. I assume that a small cutoff could be used in this case. Or not? My cell in this case are specified in bhor and atom positions in angstrom. ATOMIC_POSITIONS (angstrom) Al 4.295143 -2.479802 43.5 Al 5.726858 -3.306403 41.689899 Al 1.431714 -0.826601 41.689899 Al 2.863429 -3.306403 41.689899 Al 4.295143 -0.826601 41.689899 Al 2.863429 -1.653201 39.351919 Al 7.158572 -4.133004 39.351919 ...... CELL_PARAMETERS {cubic} 10.822192 0.000000 0.000000 5.411096 -9.372293 0.000000 0.000000 0.000000 139.892407 ....... Sure are the most inappropriate cell parameters, but in the case of a slab in the center of a big cell, I use this for simplicity with my previous cell data. By the way, when change my nbnd to 200, the disk-space used increase to 28Gb. Will be better increase the cutoff of the potential and reduce kpoints or others things? Thanks for the answers, Joaquin Peralta. On Fri, Aug 27, 2010 at 12:42 PM, Paolo Giannozzi wrote: > > On Aug 27, 2010, at 19:06 , Guda Karthik wrote: > > > The celldm(1) cannot be 1.0 > > actually it can be any value, as long as the primitive > vectors are consistent. Not a good idea, though. I > never understood why among the 1001 available > methods to specify a crystal cell, the most popular > are invariably the most awkward > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://www.lpmd.cl/jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/6b37c35e/attachment.htm From chengyu.young at gmail.com Fri Aug 27 21:29:54 2010 From: chengyu.young at gmail.com (chengyu yang) Date: Fri, 27 Aug 2010 15:29:54 -0400 Subject: [Pw_forum] cu/semiconducting system Message-ID: Dear all, If I have a copper/carbon nanotube system, and the nanotube is semiconducting, what value should the degauss be ?Is it still a metallic system? I used the degauss as 0,but it was wrong. I'm a little confused. thank you. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , prefix = '22' , / &SYSTEM ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0. 213765379 nat = 10,ntyp = 2,ecutwfc = 75 , occupations='smearing', smearing='gaussian', degauss=0 / &ELECTRONS conv_thr = 1.0d-8 , mixing_beta = 0.7 , / ATOMIC_SPECIES C 12.01100 C.pz-vbc.UPF Cu 63.55 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS angstrom C 1.402181 -0.000000 -1.233916 C 0.682146 1.225067 -1.233916 C -0.000000 1.402181 -0.000000 C -1.225067 0.682146 -0.000000 C -1.402181 -0.000000 -1.233916 C -0.682146 -1.225067 -1.233916 C -0.000000 -1.402181 -0.000000 C 1.225067 -0.682146 -0.000000 Cu 0 2.804362 0 Cu -1.402181 2.428648737 0 K_POINTS automatic 1 1 5 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/9d275a71/attachment.htm From ttduyle at gmail.com Fri Aug 27 21:49:08 2010 From: ttduyle at gmail.com (Duy Le) Date: Fri, 27 Aug 2010 15:49:08 -0400 Subject: [Pw_forum] cu/semiconducting system In-Reply-To: References: Message-ID: what's wrong? why don't you use non-zero gaussian spreading? The purpose of using smearing is to avoid a step function at Fermi level. If the system is metallic, gaussian spreading must be non-zero. If it is not metallic, a non-zero gaussion spreading won't harm your calculation. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Aug 27, 2010 at 3:29 PM, chengyu yang wrote: > Dear all, > ????????? If I have a copper/carbon nanotube system, and the nanotube is > semiconducting, what value should the degauss be ?Is it still a metallic > system? I used the degauss as 0,but it was wrong. I'm a little confused. > ?thank you. > > &CONTROL > ???????????????? calculation = 'scf' , > ??????????????? restart_mode = 'from_scratch' , > ?????????????????????? prefix = '22' , > ?/ > ?&SYSTEM > ?????????????????????? ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0. > 213765379 > ???????????????????????? nat = 10,ntyp = 2,ecutwfc = 75 , > ???????????????????? occupations='smearing', smearing='gaussian', degauss=0 > ?/ > &ELECTRONS > ??????????????????? conv_thr = 1.0d-8 , > ???????????????? mixing_beta = 0.7 , > ?/ > ATOMIC_SPECIES > ??? C?? 12.01100? C.pz-vbc.UPF > ??? Cu? 63.55???? Cu.pz-d-rrkjus.UPF > > ATOMIC_POSITIONS angstrom > ? C??????? 1.402181??? -0.000000??? -1.233916 > ? C??????? 0.682146???? 1.225067??? -1.233916 > ? C?????? -0.000000???? 1.402181??? -0.000000 > ? C?????? -1.225067???? 0.682146??? -0.000000 > ? C?????? -1.402181??? -0.000000??? -1.233916 > ? C?????? -0.682146??? -1.225067??? -1.233916 > ? C?????? -0.000000??? -1.402181??? -0.000000 > ? C??????? 1.225067??? -0.682146??? -0.000000 > ? Cu?????? 0??????????? 2.804362????? 0 > ? Cu????? -1.402181???? 2.428648737?? 0 > > > K_POINTS automatic > ??? 1 1 5 0 0 0 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > From chengyu.young at gmail.com Fri Aug 27 21:53:04 2010 From: chengyu.young at gmail.com (chengyu yang) Date: Fri, 27 Aug 2010 15:53:04 -0400 Subject: [Pw_forum] cu/semiconducting system In-Reply-To: References: Message-ID: Hey.I guess we come from the same university. Maybe we could contact each other privately. Btw, I checked the archives, and Dr. Nicola said, there's no difference between metallic and semiconductor carbon nanotubes in the term of charge density. Thanks. Chengyu 2010/8/27 Duy Le > what's wrong? why don't you use non-zero gaussian spreading? > The purpose of using smearing is to avoid a step function at Fermi > level. If the system is metallic, gaussian spreading must be non-zero. > If it is not metallic, a non-zero gaussion spreading won't harm your > calculation. > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/eecd4913/attachment.htm From masoudnahali at live.com Fri Aug 27 23:04:17 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Sat, 28 Aug 2010 01:34:17 +0430 Subject: [Pw_forum] plotband.x and displaying style Message-ID: Dear Gabriele Sclauzero I need to eliminated the lines not the dots since the line style causes the noisy display. Replacing the dot by line in the grep command dose not eliminate the lines. would you please help me to eliminate the lines. Many thanks for your helps. Sincerely Yours Masoud Nahali SUT > You can modify the postscript file using this bash onliner. Suppose your PS > file is named file1.ps, then simply do > > grep -v dot file1.ps > file2.ps > > and you will get the same graph without dots in file2.ps > > > HTH > > GS > > > Il giorno 27/ago/2010, alle ore 09.53, Masoud Nahali ha scritto: > > > Dear QE Users > > > > When I use plotband.x to produce the band structure, the output PS file > is a mixed of points and lines. > > Is there a way that the plotband.x produces only points in the PS file > and neglect the lines ? > > Since, sometimes the bands are too close to each other and using line and > point style will cause some noisy display and so I need displaying the > points only. > > > > I would appreciate your help and thank you in advance. > > > > > > Best Wishes > > Masoud Nahali > > SUT > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/7138e707/attachment-0001.htm From degironc at sissa.it Fri Aug 27 23:18:32 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Fri, 27 Aug 2010 23:18:32 +0200 Subject: [Pw_forum] nonzero dos at Fermi level In-Reply-To: <404813.8709.qm@web28614.mail.ukl.yahoo.com> References: <404813.8709.qm@web28614.mail.ukl.yahoo.com> Message-ID: <4C782BA8.9050709@sissa.it> the gaussian smearing contribution is non-zero hence your system is not an insulator but has a non-zero DOS at the Fermi energy. are you sure that the structure is ok? I dont know why it is so and why the integrated dos around EF does not equal nelec... how is your input for the dos ? are you using the same number of points and the same smearing width ? stefanno Nguyen Doan Sau wrote: > Hi there, > I have a problem related to DOS at fermi level. Let me start with my scf file first > ------------- > &system > ibrav=0, celldm(1)=0 , nat=22, ntyp=4, > ecutwfc =37.0, occupations='smearing', smearing='gauss', degauss=0.01, nelec=156 > nspin= 1, > / > &electrons > electron_maxstep= 300 > mixing_mode = 'plain' > mixing_beta = 0.2 > conv_thr = 1.0d-6 > diagonalization= 'david' > / > -------------- > My pseudopotentials are norm conversing, which are generated by ld1.x and their transferability is OK. > here is the output > ---------- > the Fermi energy is 3.4391 ev > > ! total energy = -1213.21835062 Ry > Harris-Foulkes estimate = -1213.21835085 Ry > estimated scf accuracy < 0.00000034 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -711.80653324 Ry > hartree contribution = 352.57845405 Ry > xc contribution = -222.78424774 Ry > ewald contribution = -631.18916691 Ry > smearing contrib. (-TS) = -0.01685678 Ry > > convergence has been achieved in 32 iterations > ---------------------- > and Dos > 3.000 0.2551E+02 0.1178E+03 > 3.100 0.2931E+02 0.1207E+03 > 3.200 0.3391E+02 0.1241E+03 > 3.300 0.3375E+02 0.1275E+03 > 3.400 0.2724E+02 0.1302E+03 > 3.500 0.2299E+02 0.1325E+03 > 3.600 0.2335E+02 0.1348E+03 > 3.700 0.2043E+02 0.1369E+03 > 3.800 0.1297E+02 0.1381E+03 > 3.900 0.9369E+01 0.1391E+03 > 4.000 0.8969E+01 0.1400E+03 > > -------------- > My question are concerned to: > + DOS is still not zero at fermi level E=3.4391 > + Integrated DOS is not equal number of electron (156) , even I try DeltaE=0.001 > ------------- > I have thought about the question > +First, My compound is insulator, an oxide with optical bandgap of 4 eV. But in scf input, I use occupations='smearing'. Shoud I change it to occupations='fixed' and increase nbnd>156/2 and delete smearing variable. > ------------ > Is there anyone had this problem before and please help me to fix that. > > Sau Nguyen > U of Houston > > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From jperaltac at gmail.com Sat Aug 28 08:05:36 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Sat, 28 Aug 2010 01:05:36 -0500 Subject: [Pw_forum] The -np option and openmpi. Message-ID: Dear Forum I compiled a couple of days ago, openmpi 1.4 and quantum espresso, however when I sent the job to the queue system. The nodes show that the command was executed with the "-np 8" option, but the output not : ???? Parallel version (MPI), running on??? 64 processors ???? R & G space division:? proc/pool =?? 64 and with openMPI show me different status : Parallel version (MPI), running on 64 processors K-points division: npool = 8 R & G space division: proc/pool = 8 I'm a little bit confused, I don't understand what I did bad in the compilation procedure of openmpi1.4 or espresso. OpenMPI Settings ./configure --prefix=/local/openmpi --disable-dlopen --enable-mpirun-prefix-by-default --enable-static --enable-mpi-threads --with-valgrind --without-slurm --with-tm --without-xgrid --without-loadleveler --without-elan --without-gm --without-mx --with-udapl --without-psm CC=icc CXX=icpc F77=ifort FC=ifort And the quantum espresso setting in the compilation are located here : http://www.lpmd.cl/jperalta/uploads/Site/make-ompi.sys Really every help I appreciate a lot, because the difference in time calculations, is huge using the -np for my cases. Joaquin Peralta Materials Science and Engineering Iowa State University -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://www.lpmd.cl/jperalta In a world without frontiers, who needs Gates and Win. From giannozz at democritos.it Sat Aug 28 09:37:28 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 28 Aug 2010 09:37:28 +0200 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: References: Message-ID: <552D1630-50D3-43A6-8466-4137ADF98349@democritos.it> On Aug 27, 2010, at 17:29 , joaquin peralta wrote: > tefield = .true. > dipfield = .true. what about the calculation without external electric fields? you should start from the charge and wavefunctions calculated without electric fields P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From sclauzer at sissa.it Sat Aug 28 11:21:41 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Sat, 28 Aug 2010 11:21:41 +0200 Subject: [Pw_forum] plotband.x and displaying style In-Reply-To: References: Message-ID: Il giorno 27/ago/2010, alle ore 23.04, Masoud Nahali ha scritto: > Dear Gabriele Sclauzero > > > I need to eliminated the lines not the dots since the line style causes the noisy display. Replacing the dot by line in the grep command dose not eliminate the lines. > would you please help me to eliminate the lines. Many thanks for your helps. Sorry, I didn't read your message carefully enough. You can try to apply the same trick to delete lines from that ps file. First just look inside the file with your preferred text editor, and then you can try a suitable find&replace procedure. However, I strongly advice you to use the datafile with the bands in the "xmgrace" format (which is nothing else than a pair of columns, one containing the "distance" along the path in k-space, the other the KS eigenvalues) and feed it to gnuplot (or another plotting program). Then you can select the postscript terminal and plot the file with any style you want (e.g. plot 'datafile' using 1:2 with points pt 2 ps 1). HTH GS > > Sincerely Yours > Masoud Nahali > SUT > > > You can modify the postscript file using this bash onliner. Suppose your PS file is named file1.ps, then simply do > > grep -v dot file1.ps > file2.ps > > and you will get the same graph without dots in file2.ps > > > HTH > > GS > > > Il giorno 27/ago/2010, alle ore 09.53, Masoud Nahali ha scritto: > > > Dear QE Users > > > > When I use plotband.x to produce the band structure, the output PS file is a mixed of points and lines. > > Is there a way that the plotband.x produces only points in the PS file and neglect the lines ? > > Since, sometimes the bands are too close to each other and using line and point style will cause some noisy display and so I need displaying the points only. > > > > I would appreciate your help and thank you in advance. > > > > > > Best Wishes > > Masoud Nahali > > SUT > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/372131b8/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100828/372131b8/attachment.bin From glaweh at physik.fu-berlin.de Sat Aug 28 12:00:12 2010 From: glaweh at physik.fu-berlin.de (Henning Glawe) Date: Sat, 28 Aug 2010 12:00:12 +0200 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> <4C761610.8050108@sissa.it> <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> Message-ID: <20100828100012.GA5488@ford.simpsons.bogus> On Thu, Aug 26, 2010 at 06:11:26PM -0700, w2agz wrote: > You mentioned "...posting pseudos on the web"...is it possible for QE users > to submit PPs they've found handy to the QE Wiki? I constructed a PP > favoring the Cu 3d9 4s2 configuration which I found very useful for > calculating ground state antiferromagnetic properties of CuO, both as > tenorite and tetragonal rocksalt. I generated it using the QE PP code, and > could make it available (no guarantees, of course!). I'd be interested in that Cu pseudo, I did and will do quite some calculations on Cuprates by myself. Do you have any notes available regarding the choice of pseudization parameters and results from tests of your pseudo? -- c u henning From almartinotto at gmail.com Sat Aug 28 15:42:25 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Sat, 28 Aug 2010 10:42:25 -0300 Subject: [Pw_forum] The -np option and openmpi. In-Reply-To: References: Message-ID: Dear Joaquin, In principle the process of compilation appears to be correct. What is your execution command? You are using a -npool 8? The number of process (-np ) is equal to 64 in both cases, but in the second case I believe that you are using a -npool 8. For example, something like: /opt/openmpi/bin/mpirun -np 64 /opt/espresso-4.1.2/bin/pw.x -npool 8 < entrada.in Best regards, Andr? Luis Martinotto Andre Martinotto Email: almartinotto at gmail.com Computing Department Universidade de Caxias do Sul Caxias do Sul - RS, Brazil On Sat, Aug 28, 2010 at 3:05 AM, joaquin peralta wrote: > Dear Forum > > I compiled a couple of days ago, openmpi 1.4 and quantum espresso, > however when I sent the job to the queue system. The nodes show that > the command was executed with the "-np 8" option, but the output not : > > Parallel version (MPI), running on 64 processors > R & G space division: proc/pool = 64 > > and with openMPI show me different status : > > Parallel version (MPI), running on 64 processors > K-points division: npool = 8 > R & G space division: proc/pool = 8 > > I'm a little bit confused, I don't understand what I did bad in the > compilation procedure of openmpi1.4 or espresso. > > OpenMPI Settings > > ./configure --prefix=/local/openmpi --disable-dlopen > --enable-mpirun-prefix-by-default --enable-static --enable-mpi-threads > --with-valgrind --without-slurm --with-tm --without-xgrid > --without-loadleveler --without-elan --without-gm --without-mx > --with-udapl --without-psm CC=icc CXX=icpc F77=ifort FC=ifort > > And the quantum espresso setting in the compilation are located here : > > http://www.lpmd.cl/jperalta/uploads/Site/make-ompi.sys > > Really every help I appreciate a lot, because the difference in time > calculations, is huge using the -np for my cases. > > Joaquin Peralta > Materials Science and Engineering > Iowa State University > > -- > ---------------------------------------------------- > Group of NanoMaterials > ---------------------------------------------------- > http://www.gnm.cl > ---------------------------------------------------- > Joaqu?n Andr?s Peralta Camposano > ---------------------------------------------------- > http://www.lpmd.cl/jperalta > > In a world without frontiers, > who needs Gates and Win. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/0aec83e5/attachment.htm From jperaltac at gmail.com Sat Aug 28 16:10:42 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Sat, 28 Aug 2010 09:10:42 -0500 Subject: [Pw_forum] The -np option and openmpi. In-Reply-To: References: Message-ID: Dear Andr? I'm embarrassed, it was always my mistake. I have scripts that generate these pbs and the option was always bad allocated for openmpi. I was using -np instead of -npool. I will try again, in order to check the performance Thank you so much Joaquin On Sat, Aug 28, 2010 at 8:42 AM, Andre Martinotto wrote: > Dear Joaquin, > > In principle the process of compilation appears to be correct. > > What is your execution command? You are using a -npool 8?? The number of > process (-np ) is equal to 64 in both cases, but in the second case I > believe that you are using a -npool 8. > > For example, something like: > /opt/openmpi/bin/mpirun -np 64 /opt/espresso-4.1.2/bin/pw.x -npool 8 < > entrada.in > > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > On Sat, Aug 28, 2010 at 3:05 AM, joaquin peralta > wrote: >> >> Dear Forum >> >> I compiled a couple of days ago, openmpi 1.4 and quantum espresso, >> however when I sent the job to the queue system. The nodes show that >> the command was executed with the "-np 8" option, but the output not : >> >> ???? Parallel version (MPI), running on??? 64 processors >> ???? R & G space division:? proc/pool =?? 64 >> >> and with openMPI show me different status : >> >> ? Parallel version (MPI), running on ? 64 processors >> ? K-points division: ? ? npool ? ? = ? ?8 >> ? R & G space division: ?proc/pool = ? 8 >> >> I'm a little bit confused, I don't understand what I did bad in the >> compilation procedure of openmpi1.4 or espresso. >> >> OpenMPI Settings >> >> ./configure --prefix=/local/openmpi --disable-dlopen >> --enable-mpirun-prefix-by-default --enable-static --enable-mpi-threads >> --with-valgrind --without-slurm --with-tm --without-xgrid >> --without-loadleveler --without-elan --without-gm --without-mx >> --with-udapl --without-psm CC=icc CXX=icpc F77=ifort FC=ifort >> >> And the quantum espresso setting in the compilation are located here : >> >> http://www.lpmd.cl/jperalta/uploads/Site/make-ompi.sys >> >> Really every help I appreciate a lot, because the difference in time >> calculations, is huge using the -np for my cases. >> >> Joaquin Peralta >> Materials Science and Engineering >> Iowa State University >> >> -- >> ---------------------------------------------------- >> Group of NanoMaterials >> ---------------------------------------------------- >> http://www.gnm.cl >> ---------------------------------------------------- >> Joaqu?n Andr?s Peralta Camposano >> ---------------------------------------------------- >> http://www.lpmd.cl/jperalta >> >> In a world without frontiers, >> who needs Gates and Win. >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://www.lpmd.cl/jperalta In a world without frontiers, who needs Gates and Win. From shidpour at mehr.sharif.edu Sat Aug 28 17:44:30 2010 From: shidpour at mehr.sharif.edu (reza shidpoor) Date: Sat, 28 Aug 2010 20:14:30 +0430 Subject: [Pw_forum] PP-US of Au Message-ID: Dear QE Developers and Users I use PWSCF for simulation of Au13 cluster. I complied software completely and I run all of examples without error. My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR = QUADCORE 2.8 , OPERATION SYSTEM = UBUNTU 9.10) but the software stops with segmentation fault error (code 174) frequently. I studied user-guide and writings in forum and I performed these actions : 1) all of libraries are compiled completely (ifort & mkl & ic). 2) I checked position of atoms with xcrysden and I did not found any problem. 3) I used almost of US pseudopotentials for Au in site and all of them have problem. 4) I tried to use diagonalization='cg' but this error remained. Is it possible that all of PP-US related to Au are bad pseudopotential, typically with a ghost, or a USPP giving non-positive charge density, leading to a violation of positiveness of the S matrix appearing in the USPP formalism ? OR Is PWSCF unable to simulate heavy atoms such as Au or Pd because of lack of suitable USPP? I really appreciate you for solving this problem. My input file : &control calculation='relax' title='Au13' restart_mode='from_scratch' outdir='./tmp' prefix='Au13' etot_conv_thr=1.0D-4 pseudo_dir = './' / &system ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, ecutwfc =52.0, ecutrho=520.0, occupations='smearing',smearing='mv',degauss=0.01, nspin=1, / &electrons electron_maxstep=100, diagonalization='cg', conv_thr=1.0D-6, mixing_beta=0.5, / &ions ion_dynamics='bfgs' / &cell / ATOMIC_SPECIES Au 196.97 Au.pbe-nd-van.UPF ATOMIC_POSITIONS {angstrom} Au 4.844 4.844 4.844 Au 0.000 4.844 7.833 Au 4.844 7.833 0.000 Au 4.844 7.833 9.688 Au 9.688 4.844 1.855 Au 1.855 0.000 4.844 Au 1.855 9.688 4.844 Au 4.844 1.855 9.688 Au 7.833 9.688 4.844 Au 4.844 1.855 0.000 Au 9.688 4.844 7.833 Au 7.833 0.000 4.844 Au 0.000 4.844 1.855 K_POINTS {automatic} 2 2 2 1 1 1 Reza . Shidpour SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/f5de871e/attachment-0001.htm From almartinotto at gmail.com Sat Aug 28 18:19:09 2010 From: almartinotto at gmail.com (Andre Martinotto) Date: Sat, 28 Aug 2010 13:19:09 -0300 Subject: [Pw_forum] The -np option and openmpi. In-Reply-To: References: Message-ID: Dear Joaquim, I suggest you do some tests using -ntg parallelization level also ( http://www.quantum-espresso.org/user_guide/node18.html). For example: /opt/openmpi/bin/mpirun -np 64 /opt/espresso-4.1.2/bin/pw.x -npool 8 -ntg 8 < input.in I got a good performance using -ntg parallelization level Bests, Andre On Sat, Aug 28, 2010 at 11:10 AM, joaquin peralta wrote: > Dear Andr? > > I'm embarrassed, it was always my mistake. I have scripts that > generate these pbs and the option was always bad allocated for > openmpi. I was using -np instead of -npool. > > I will try again, in order to check the performance > > Thank you so much > > Joaquin > > On Sat, Aug 28, 2010 at 8:42 AM, Andre Martinotto > wrote: > > Dear Joaquin, > > > > In principle the process of compilation appears to be correct. > > > > What is your execution command? You are using a -npool 8? The number of > > process (-np ) is equal to 64 in both cases, but in the second case I > > believe that you are using a -npool 8. > > > > For example, something like: > > /opt/openmpi/bin/mpirun -np 64 /opt/espresso-4.1.2/bin/pw.x -npool 8 < > > entrada.in > > > > > > Best regards, > > Andr? Luis Martinotto > > > > Andre Martinotto > > Email: almartinotto at gmail.com > > Computing Department > > Universidade de Caxias do Sul > > Caxias do Sul - RS, Brazil > > > > On Sat, Aug 28, 2010 at 3:05 AM, joaquin peralta > > wrote: > >> > >> Dear Forum > >> > >> I compiled a couple of days ago, openmpi 1.4 and quantum espresso, > >> however when I sent the job to the queue system. The nodes show that > >> the command was executed with the "-np 8" option, but the output not : > >> > >> Parallel version (MPI), running on 64 processors > >> R & G space division: proc/pool = 64 > >> > >> and with openMPI show me different status : > >> > >> Parallel version (MPI), running on 64 processors > >> K-points division: npool = 8 > >> R & G space division: proc/pool = 8 > >> > >> I'm a little bit confused, I don't understand what I did bad in the > >> compilation procedure of openmpi1.4 or espresso. > >> > >> OpenMPI Settings > >> > >> ./configure --prefix=/local/openmpi --disable-dlopen > >> --enable-mpirun-prefix-by-default --enable-static --enable-mpi-threads > >> --with-valgrind --without-slurm --with-tm --without-xgrid > >> --without-loadleveler --without-elan --without-gm --without-mx > >> --with-udapl --without-psm CC=icc CXX=icpc F77=ifort FC=ifort > >> > >> And the quantum espresso setting in the compilation are located here : > >> > >> http://www.lpmd.cl/jperalta/uploads/Site/make-ompi.sys > >> > >> Really every help I appreciate a lot, because the difference in time > >> calculations, is huge using the -np for my cases. > >> > >> Joaquin Peralta > >> Materials Science and Engineering > >> Iowa State University > >> > >> -- > >> ---------------------------------------------------- > >> Group of NanoMaterials > >> ---------------------------------------------------- > >> http://www.gnm.cl > >> ---------------------------------------------------- > >> Joaqu?n Andr?s Peralta Camposano > >> ---------------------------------------------------- > >> http://www.lpmd.cl/jperalta > >> > >> In a world without frontiers, > >> who needs Gates and Win. > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > ---------------------------------------------------- > Group of NanoMaterials > ---------------------------------------------------- > http://www.gnm.cl > ---------------------------------------------------- > Joaqu?n Andr?s Peralta Camposano > ---------------------------------------------------- > http://www.lpmd.cl/jperalta > > In a world without frontiers, > who needs Gates and Win. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/6b8f187d/attachment.htm From masoudnahali at live.com Sat Aug 28 19:40:32 2010 From: masoudnahali at live.com (Masoud Nahali) Date: Sat, 28 Aug 2010 22:10:32 +0430 Subject: [Pw_forum] plotband.x and displaying style In-Reply-To: References: Message-ID: Dear Gabriele Sclauzero Many thanks for your kind attentions and helps. Yes ! I have plotted the band structure with GNUPlot and I have not any problem except where I must draw vertical lines that are related to the specific points in the Brillouin zone : K: 0.33333 0.33333 0.0 Gamma:0.0 0.0 0.0 M: 0.5 0.0 0.0 K: 0.33333 0.33333 0.0 H: 0.33333 0.33333 0.5 A: 0.0 0.0 0.5 L: 0.5 0.0 0.5 H: 0.33333 0.33333 0.5 I do not know in which way plotband.x attributes a value in the "X" axis to the above points. As one may saw, plotband.x creates vertical lines at that points. It seems that there is not any information about the attributed points on the X axis in the *.xmgr file. I need a help to draw that vertical lines. Best Wishes Masoud Nahali SUT > > Il giorno 27/ago/2010, alle ore 23.04, Masoud Nahali ha scritto: > > > Dear Gabriele Sclauzero > > > > > > I need to eliminated the lines not the dots since the line style causes > the noisy display. Replacing the dot by line in the grep command dose not > eliminate the lines. > > would you please help me to eliminate the lines. Many thanks for your > helps. > > Sorry, I didn't read your message carefully enough. You can try to apply > the same trick to delete lines from that ps file. First just look inside the > file with your preferred text editor, and then you can try a suitable > find&replace procedure. > However, I strongly advice you to use the datafile with the bands in the > "xmgrace" format (which is nothing else than a pair of columns, one > containing the "distance" along the path in k-space, the other the KS > eigenvalues) and feed it to gnuplot (or another plotting program). Then you > can select the postscript terminal and plot the file with any style you want > (e.g. plot 'datafile' using 1:2 with points pt 2 ps 1). > > HTH > GS > > > Sincerely Yours > > Masoud Nahali > > SUT > > > > You can modify the postscript file using this bash onliner. Suppose your > PS file is named file1.ps, then simply do > > grep -v dot file1.ps > file2.ps > > and you will get the same graph without dots in file2.ps > > > > HTH > > GS > > > > > > Il giorno 27/ago/2010, alle ore 09.53, Masoud Nahali ha scritto: > > > > > Dear QE Users > > > > > > When I use plotband.x to produce the band structure, the output PS file > is a mixed of points and lines. > > > Is there a way that the plotband.x produces only points in the PS file > and neglect the lines ? > > > Since, sometimes the bands are too close to each other and using line > and point style will cause some noisy display and so I need displaying the > points only. > > > > > > I would appreciate your help and thank you in advance. > > > > > > > > > Best Wishes > > > Masoud Nahali > > > SUT > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/8657a8e7/attachment.htm From Trinh.Vo at jpl.nasa.gov Sat Aug 28 20:14:56 2010 From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C)) Date: Sat, 28 Aug 2010 11:14:56 -0700 Subject: [Pw_forum] Wall time vs. CPU time Message-ID: Dear PWSCF users, For all my jobs, the wall time is usually significantly larger than the CPU time. Especially the larger the job, the larger the difference. For example, for a large job run for a system of 824 electrons, I have 1d 15h58m CPU time, 2d 7h44m wall time I am using QE-4.1.2 and run on 40CPUs (each CPU has 3 tasks). Linux x86_64, and Intel Compiler 10.1.015. I don?t know what are the possible reasons that causes this delay. What factors I should look at to fix this problem. Thank you very much, Trinh Vo CalTech Jet Propulsion Lab -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/075364ee/attachment.htm From giannozz at democritos.it Sat Aug 28 20:54:33 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 28 Aug 2010 20:54:33 +0200 Subject: [Pw_forum] Wall time vs. CPU time In-Reply-To: References: Message-ID: On Aug 28, 2010, at 20:14 , Vo, Trinh (388C) wrote: > For all my jobs, the wall time is usually significantly larger than > the CPU time > [...] I don?t know what are the possible reasons that causes this > delay. 1) time spent in I/O 2) time spent in communications (in parallel execution) > What factors I should look at to fix this problem. 1) reduce I/O, or use fast I/O channels 2) faster communication hardware, or usage of parallelization levels requiring less communications. More in the user guide P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 28 20:58:54 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 28 Aug 2010 20:58:54 +0200 Subject: [Pw_forum] PP-US of Au In-Reply-To: References: Message-ID: <4CCA2762-713E-44CB-9F47-F844C81CB238@democritos.it> On Aug 28, 2010, at 17:44 , reza shidpoor wrote: > the software stops with segmentation fault error (code 174) > frequently. can you reproduce these on different machines? if not, it is possible that your hardware / mathematical or mpi libraries / compiler are to be blamed P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From giannozz at democritos.it Sat Aug 28 21:02:44 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sat, 28 Aug 2010 21:02:44 +0200 Subject: [Pw_forum] plotband.x and displaying style In-Reply-To: References: Message-ID: On Aug 28, 2010, at 19:40 , Masoud Nahali wrote: > I do not know in which way plotband.x attributes > a value in the "X" axis to the above points. plotband.x draws a vertical line whenever the direction in k-space changes. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From sclauzer at sissa.it Sat Aug 28 21:11:06 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Sat, 28 Aug 2010 21:11:06 +0200 Subject: [Pw_forum] plotband.x and displaying style In-Reply-To: References: Message-ID: Il giorno 28/ago/2010, alle ore 21.02, Paolo Giannozzi ha scritto: > > On Aug 28, 2010, at 19:40 , Masoud Nahali wrote: > >> I do not know in which way plotband.x attributes >> a value in the "X" axis to the above points. > > plotband.x draws a vertical line whenever the > direction in k-space changes. Exactly, hence you can compute this special values of the x axis from the distances in the reciprocal space (using 2\pi/a units, if I'm not wrong) between these special k-points (where the direction changes). HTH GS > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/6826f5f8/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100828/6826f5f8/attachment.bin From sclauzer at sissa.it Sat Aug 28 21:19:35 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Sat, 28 Aug 2010 21:19:35 +0200 Subject: [Pw_forum] PP-US of Au In-Reply-To: References: Message-ID: <32C5CDE2-9C5A-4D1D-9C8A-DCF970E1C8C5@sissa.it> Il giorno 28/ago/2010, alle ore 17.44, reza shidpoor ha scritto: > > > Dear QE Developers and Users > > I use PWSCF for simulation of Au13 cluster. I complied software completely and I run all of examples without error. > > My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR = QUADCORE 2.8 , OPERATION SYSTEM = > UBUNTU 9.10) but the software stops with segmentation fault error (code 174) frequently. > I studied user-guide and writings in forum and I performed these actions : > 1) all of libraries are compiled completely (ifort & mkl & ic). > 2) I checked position of atoms with xcrysden and I did not found any problem. > 3) I used almost of US pseudopotentials for Au in site and all of them have problem. > 4) I tried to use diagonalization='cg' but this error remained. > > Is it possible that all of PP-US related to Au are bad pseudopotential, typically with a ghost, or a USPP giving non-positive charge > density, leading to a violation of positiveness of the S matrix appearing in the USPP formalism ? If you are referring to the US-PPs on the QE website, I seriously doubt that. Those US-PPs (at least the PZ and PBE obtained with the RRKJ recipe, to my knowledge) have been extensively tested and I've been using them for long without encountering any problem. > OR Is PWSCF unable to simulate heavy atoms such as Au or Pd because of lack of suitable USPP? This sounds like a nonsense to me. If the PPs were not suitable, they wouldn't have been posted on the website. GS ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/a946378b/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100828/a946378b/attachment.bin From shidpour at mehr.sharif.edu Sat Aug 28 22:56:32 2010 From: shidpour at mehr.sharif.edu (reza shidpoor) Date: Sun, 29 Aug 2010 01:26:32 +0430 Subject: [Pw_forum] Re [2]: PP-US of Au Message-ID: Dear Paolo I appreciate from your advise. I try to examine this on other machine. ( If I could find ) But I have a question . I did not use parallelism. With complete compiling of PWSCF and running all of examples without even one error ( I accentuate "all of examples" ) , Is it possible that the fault is included from hard/soft ware or parallelism ? Best regards. R.Shidpour SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/f51d4cf8/attachment.htm From Trinh.Vo at jpl.nasa.gov Sat Aug 28 23:02:07 2010 From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C)) Date: Sat, 28 Aug 2010 14:02:07 -0700 Subject: [Pw_forum] Wall time vs. CPU time In-Reply-To: Message-ID: Thank you very much, Paolo. Trinh On 8/28/10 11:54 AM, "Paolo Giannozzi" wrote: > > On Aug 28, 2010, at 20:14 , Vo, Trinh (388C) wrote: > >> For all my jobs, the wall time is usually significantly larger than >> the CPU time >> [...] I don?t know what are the possible reasons that causes this >> delay. > > 1) time spent in I/O > 2) time spent in communications (in parallel execution) > >> What factors I should look at to fix this problem. > > 1) reduce I/O, or use fast I/O channels > 2) faster communication hardware, or usage of parallelization > levels requiring less communications. > > More in the user guide > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From rezashidpoor at gmail.com Sun Aug 29 16:18:52 2010 From: rezashidpoor at gmail.com (reza shidpoor) Date: Sun, 29 Aug 2010 18:48:52 +0430 Subject: [Pw_forum] Re [3] : PP-US of Au Message-ID: *Dear Gabriele * *Thank you for your comment. I know that you and co-workers attempt perseveringly so I apperciate from your efforts but I mention some points : 1 ) All of examples ( 35 examples ) has been run successfully. 2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 Gigabyte DDR3). 3 ) I tested a case . I used informations related to 01 example ( Si - scf ). I constructed a input file from a imaginary 13-atom Si cluster that is different from previous input file in type of atoms and pseudopotential. Then I run scf calculation both of them.* *Input File related to Au : &control calculation='scf' title='Au13Cluster' restart_mode='from_scratch' outdir='./tmp' prefix='Au13' etot_conv_thr=1.0D-4 pseudo_dir = './' / &system ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, ecutwfc =40.0, ecutrho=400.0, occupations='smearing',smearing='gaussian',degauss=0.01, nspin=1, / &electrons electron_maxstep=100, diagonalization='cg', conv_thr=1.0D-6, mixing_beta=0.5, / &ions ion_dynamics='bfgs' / &cell / ATOMIC_SPECIES Au 196.97 Au.pbe-nd-van.UPF ATOMIC_POSITIONS {angstrom} Au 4.844 4.844 4.844 Au 0.000 4.844 7.833 Au 4.844 7.833 0.000 Au 4.844 7.833 9.688 Au 9.688 4.844 1.855 Au 1.855 0.000 4.844 Au 1.855 9.688 4.844 Au 4.844 1.855 9.688 Au 7.833 9.688 4.844 Au 4.844 1.855 0.000 Au 9.688 4.844 7.833 Au 7.833 0.000 4.844 Au 0.000 4.844 1.855 K_POINTS {automatic} 2 2 2 1 1 1 * *After of several minutes, the result was * * Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 110.74 Mb ( 84386, 86) NL pseudopotentials 217.61 Mb ( 84386, 169) Each V/rho on FFT grid 51.50 Mb (3375000) Each G-vector array 9.18 Mb (1203541) G-vector shells 0.03 Mb ( 3661) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.22 Mb ( 169, 86) Arrays for rho mixing 411.99 Mb (3375000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.356687 starting charge 142.84904, renormalised to 143.00000 negative rho (up, down): 0.357E+00 0.000E+00 Starting wfc are 117 atomic wfcs total cpu time spent up to now is 255.53 secs per-process dynamical memory: 1035.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.50 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.1 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pw.x 000000000052089C addusdens_ 27 addusdens.f90 pw.x 00000000004DCB76 sum_band_ 153 sum_band.f90 pw.x 000000000044B7D7 electrons_ 287 electrons.f90 pw.x 000000000040BA6E MAIN__ 92 pwscf.f90 pw.x 000000000040B8DC Unknown Unknown Unknown libc.so.6 00002B500B54CABD Unknown Unknown Unknown pw.x 000000000040B7D9 Unknown Unknown Unknown* *Now , for input file related Si * *&control calculation='scf title='Si13Cluster restart_mode='from_scratch outdir='./tmp prefix='Si13 etot_conv_thr=1.0D-4 pseudo_dir = './ / &system ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, ecutwfc =40.0, ecutrho=400.0, occupations='smearing',smearing='mp',degauss= 0.01, nspin=1, / &electrons electron_maxstep=100, diagonalization='cg', conv_thr=1.0D-6, mixing_beta=0.5, / &ions / &cell / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS {angstrom} Si 0.000 0.000 0.000 Si 0.000 4.844 7.833 Si 4.844 7.833 0.000 Si 4.844 7.833 9.688 Si 9.688 4.844 1.855 Si 1.855 0.000 4.844 Si 1.855 9.688 4.844 Si 4.844 1.855 9.688 Si 7.833 9.688 4.844 Si 4.844 1.855 0.000 Si 9.688 4.844 7.833 Si 7.833 0.000 4.844 Si 0.000 4.844 1.855 K_POINTS {automatic} 2 2 2 1 1 1 * *And the result was :* *............... ............... iteration # 50 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.38E-05, avg # of iterations = 3.8 negative rho (up, down): 0.442E-07 0.000E+00 total cpu time spent up to now is 7717.21 secs total energy = -97.69548088 Ry Harris-Foulkes estimate = -97.70290819 Ry estimated scf accuracy < 0.46657030 Ry iteration # 51 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.38E-05, avg # of iterations = 3.0 negative rho (up, down): 0.250E-07 0.000E+00 total cpu time spent up to now is 7843.25 secs total energy = -97.69672289 Ry Harris-Foulkes estimate = -97.69637710 Ry estimated scf accuracy < 0.33411951 Ry ................... ................... ...................* *and continues : The simulation was done simply !!!!!!* *Dear Gabriele I have almost waste one month because of this problem and I diddnot solve problem. With regard to 1,2,3 points , Are you agree with me that the source of problem is only and only pseudopotential ? Best wishes. Reza.Shidpour Institute for Nanoscienec and Nanotechnology, Sharif University of Technology (SUT) * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/26126eee/attachment.htm From cjobrien at ncsu.edu Sun Aug 29 19:53:41 2010 From: cjobrien at ncsu.edu (Christopher O'Brien) Date: Sun, 29 Aug 2010 13:53:41 -0400 Subject: [Pw_forum] vc-relax with diverging SCF error Message-ID: <0FBC8902-95CA-4A05-AC5D-AAD109667322@ncsu.edu> PWSCF users: I have been struggling for quite some time to perform a vc-relax calculation on a simple system of 96 Cu atoms. I am confident that the input is correct as an ion relaxation run converges in one scf cycle to a pressure of -11.54 kbar with the same parameters as the vc-relax calculation (shown below). As seen in the output file, the problem with the vc-relax calculation is that the SCF error will increase with each iteration. I have tried to remedy this issue by restricting the maximum movement distance of both the cell and ions to no avail. Unfortunately, I cannot turn on symmetry as I am using this as a test case for further calculations of Al-Cu solid solutions. Is there anything terribly wrong with my input? Should I impose symmetry despite the addition of Al to the Cu lattice? Thanks for your help. -------------- next part -------------- A non-text attachment was scrubbed... Name: vc-relax_data.tar.gz Type: application/x-gzip Size: 43126 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100829/a0690f01/attachment-0001.bin -------------- next part -------------- &CONTROL calculation = 'vc-relax' , restart_mode = ?from_scratch? , wf_collect = .false. , outdir = './' , pseudo_dir = './' , prefix = 'Cu' , forc_conv_thr = 2.0d-2, etot_conv_thr = 1.0d-3, tstress = .true. , verbosity = 'minimal' , disk_io = 'none' , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 9.505756, celldm(2) = 1.735408, celldm(3) = 4.921944, nat = 96, ntyp = 1, ecutwfc = 22 , ecutrho = 220 , nosym = .true. , occupations = 'smearing' , degauss = 0.022 , smearing = 'methfessel-paxton' , / &ELECTRONS conv_thr = 1.0d-5 , mixing_beta = 0.7 , / &IONS ion_dynamics = 'bfgs' , / &CELL press = 0.0 , press_conv_thr = 5.0d0, cell_dofree = 'xyz' , cell_dynamics = 'bfgs' , / ATOMIC_SPECIES Cu 63.54600 Cu.pw91-n-van_ak.UPF ATOMIC_POSITIONS (crystal) Cu 0.000000000 -0.000082163 -0.000018624 ... K_POINTS automatic 6 4 2 1 1 1 1 =================================================================== Christopher J. O'Brien cjobrien at ncsu.edu https://sites.google.com/a/ncsu.edu/cjobrien/ See what I'm citing at http://www.citeulike.org/cjo123 Ph.D. Candidate Computational Materials Group Department of Materials Science & Engineering North Carolina State University __________________________________________________________________ Please send all documents in PDF, HTML, RTF, DVI, PS or plain text. For Word documents: Please use the 'Save as PDF' option before sending. =================================================================== From sclauzer at sissa.it Sun Aug 29 19:57:14 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Sun, 29 Aug 2010 19:57:14 +0200 Subject: [Pw_forum] Re [3] : PP-US of Au In-Reply-To: References: Message-ID: <7EFE5DBC-9BF6-48C3-BF32-1A6BA56F0A89@sissa.it> Il giorno 29/ago/2010, alle ore 16.18, reza shidpoor ha scritto: > 2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 Gigabyte DDR3). How can you be sure? It depends on a lot of factors, besides the number of atoms: cutoffs, number of calculated bands, cell size, diagonalization method, ..., and also pseudopotential type. Indeed, US PPs have usually many more projector functions than NC PPs. > 3 ) I tested a case . I used informations related to 01 example ( Si - scf ). > I constructed a input file from a imaginary 13-atom Si cluster that is different from > previous input file in type of atoms and pseudopotential. Then I run scf calculation both of them. > > Input File related to Au : > > &control > calculation='scf' > title='Au13Cluster' > restart_mode='from_scratch' > outdir='./tmp' > prefix='Au13' > etot_conv_thr=1.0D-4 > pseudo_dir = './' > / > &system > ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, > ecutwfc =40.0, ecutrho=400.0, > occupations='smearing',smearing='gaussian',degauss=0.01, > nspin=1, > / > &electrons > electron_maxstep=100, > diagonalization='cg', > conv_thr=1.0D-6, > mixing_beta=0.5, > / > &ions > ion_dynamics='bfgs' > / > &cell > / > > ATOMIC_SPECIES > Au 196.97 Au.pbe-nd-van.UPF > ATOMIC_POSITIONS {angstrom} > Au 4.844 4.844 4.844 > Au 0.000 4.844 7.833 > Au 4.844 7.833 0.000 > Au 4.844 7.833 9.688 > Au 9.688 4.844 1.855 > Au 1.855 0.000 4.844 > Au 1.855 9.688 4.844 > Au 4.844 1.855 9.688 > Au 7.833 9.688 4.844 > Au 4.844 1.855 0.000 > Au 9.688 4.844 7.833 > Au 7.833 0.000 4.844 > Au 0.000 4.844 1.855 > K_POINTS {automatic} > 2 2 2 1 1 1 > > > After of several minutes, the result was > > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 110.74 Mb ( 84386, 86) > NL pseudopotentials 217.61 Mb ( 84386, 169) > Each V/rho on FFT grid 51.50 Mb (3375000) > Each G-vector array 9.18 Mb (1203541) > G-vector shells 0.03 Mb ( 3661) > Largest temporary arrays est. size (Mb) dimensions > Each subspace H/S matrix 0.11 Mb ( 86, 86) > Each matrix 0.22 Mb ( 169, 86) > Arrays for rho mixing 411.99 Mb (3375000, 8) > > Initial potential from superposition of free atoms > Check: negative starting charge= -0.356687 > > starting charge 142.84904, renormalised to 143.00000 > > negative rho (up, down): 0.357E+00 0.000E+00 > Starting wfc are 117 atomic wfcs > > total cpu time spent up to now is 255.53 secs > > per-process dynamical memory: 1035.0 Mb This estimate is usually a lower bound. I found that the memory requirement at some points of the run can as big as the double of that number. On how many processors was this run done? > > Self-consistent Calculation > > iteration # 1 ecut= 51.00 Ry beta=0.50 > CG style diagonalization > ethr = 1.00E-02, avg # of iterations = 2.1 > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > pw.x 000000000052089C addusdens_ 27 addusdens.f90 > pw.x 00000000004DCB76 sum_band_ 153 sum_band.f90 > pw.x 000000000044B7D7 electrons_ 287 electrons.f90 > pw.x 000000000040BA6E MAIN__ 92 pwscf.f90 > pw.x 000000000040B8DC Unknown Unknown Unknown > libc.so.6 00002B500B54CABD Unknown Unknown Unknown > pw.x 000000000040B7D9 Unknown Unknown Unknown You may obtain this kind of messages when you hit the maximum available RAM memory or when the code tries to access a memory address not reserved to it. To exclude the latter you could try to recompile with -g -check bounds -traceback and rerun. To exclude the former, try a smaller system or run on more processors on a bigger machine. > > > Now , for input file related Si > > &control > calculation='scf > title='Si13Cluster > restart_mode='from_scratch > outdir='./tmp > prefix='Si13 > etot_conv_thr=1.0D-4 > pseudo_dir = './ > / > &system > ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, > ecutwfc =40.0, ecutrho=400.0, > occupations='smearing',smearing='mp',degauss= 0.01, > nspin=1, > / > &electrons > electron_maxstep=100, > diagonalization='cg', > conv_thr=1.0D-6, > mixing_beta=0.5, > / > &ions > > / > &cell > / > > ATOMIC_SPECIES > Si 28.086 Si.pz-vbc.UPF > ATOMIC_POSITIONS {angstrom} > Si 0.000 0.000 0.000 > Si 0.000 4.844 7.833 > Si 4.844 7.833 0.000 > Si 4.844 7.833 9.688 > Si 9.688 4.844 1.855 > Si 1.855 0.000 4.844 > Si 1.855 9.688 4.844 > Si 4.844 1.855 9.688 > Si 7.833 9.688 4.844 > Si 4.844 1.855 0.000 > Si 9.688 4.844 7.833 > Si 7.833 0.000 4.844 > Si 0.000 4.844 1.855 > K_POINTS {automatic} > 2 2 2 1 1 1 > > And the result was : > > ............... > ............... > iteration # 50 ecut= 40.00 Ry beta=0.50 > CG style diagonalization > ethr = 2.38E-05, avg # of iterations = 3.8 > > negative rho (up, down): 0.442E-07 0.000E+00 > > total cpu time spent up to now is 7717.21 secs > > total energy = -97.69548088 Ry > Harris-Foulkes estimate = -97.70290819 Ry > estimated scf accuracy < 0.46657030 Ry > > iteration # 51 ecut= 40.00 Ry beta=0.50 > CG style diagonalization > ethr = 2.38E-05, avg # of iterations = 3.0 > > negative rho (up, down): 0.250E-07 0.000E+00 > > total cpu time spent up to now is 7843.25 secs > > total energy = -97.69672289 Ry > Harris-Foulkes estimate = -97.69637710 Ry > estimated scf accuracy < 0.33411951 Ry > ................... > ................... > ................... > and continues : The simulation was done simply !!!!!! It didn't converge after 51 iterations, this may be suspicious... > > > Dear Gabriele > > I have almost waste one month because of this problem and I diddnot solve problem. Perhaps you are not approaching it in the correct way. > > With regard to 1,2,3 points , Are you agree with me that the source of problem is only and only pseudopotential ? > > Best wishes. Regards, Gabriele > > Reza.Shidpour > Institute for Nanoscienec and Nanotechnology, > Sharif University of Technology (SUT) > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/7a78945f/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100829/7a78945f/attachment.bin From giannozz at democritos.it Sun Aug 29 20:41:52 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Sun, 29 Aug 2010 20:41:52 +0200 Subject: [Pw_forum] Re [3] : PP-US of Au In-Reply-To: References: Message-ID: <0958539B-29D6-4E6F-A955-A883B9920B24@democritos.it> On Aug 29, 2010, at 16:18 , reza shidpoor wrote: > 2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 > Gigabyte DDR3). do not assume that all memory is available. You might be limited to 2Gb, for instance, by the operating system, or by the compiler. > per-process dynamical memory: 1035.0 Mb plus the code itself, plus temporary arrays, etc etc > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line > Source > pw.x 000000000052089C addusdens_ 27 > addusdens.f90 > pw.x 00000000004DCB76 sum_band_ 153 > sum_band.f90 > pw.x 000000000044B7D7 electrons_ 287 > electrons.f90 > pw.x 000000000040BA6E MAIN__ 92 > pwscf.f90 > I have almost waste one month because of this problem and I did not > solve problem. it takes much less than a month to go to line 27 of addusdens.f90 and see what happens there. Just put print instructions. > Are you agree with me that the source of problem is only and only > pseudopotential ? I don't, unless you provide better evidence than this P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 From degironc at sissa.it Sun Aug 29 21:06:19 2010 From: degironc at sissa.it (Stefano de Gironcoli) Date: Sun, 29 Aug 2010 21:06:19 +0200 Subject: [Pw_forum] vc-relax with diverging SCF error In-Reply-To: <0FBC8902-95CA-4A05-AC5D-AAD109667322@ncsu.edu> References: <0FBC8902-95CA-4A05-AC5D-AAD109667322@ncsu.edu> Message-ID: <4C7AAFAB.1000503@sissa.it> I think that 22 Ry may be too small for Cu, even with USPP, especially if stress is calculated. try to reduce the mixing_beta. stefano Christopher O'Brien wrote: > PWSCF users: > I have been struggling for quite some time to perform a vc-relax calculation on a simple system of 96 Cu atoms. I am confident that the input is correct as an ion relaxation run converges in one scf cycle to a pressure of -11.54 kbar with the same parameters as the vc-relax calculation (shown below). > > As seen in the output file, the problem with the vc-relax calculation is that the SCF error will increase with each iteration. I have tried to remedy this issue by restricting the maximum movement distance of both the cell and ions to no avail. Unfortunately, I cannot turn on symmetry as I am using this as a test case for further calculations of Al-Cu solid solutions. > > Is there anything terribly wrong with my input? Should I impose symmetry despite the addition of Al to the Cu lattice? > > Thanks for your help. > > > ------------------------------------------------------------------------ > > > > &CONTROL > calculation = 'vc-relax' , > restart_mode = ?from_scratch? , > wf_collect = .false. , > outdir = './' , > pseudo_dir = './' , > prefix = 'Cu' , > forc_conv_thr = 2.0d-2, > etot_conv_thr = 1.0d-3, > tstress = .true. , > verbosity = 'minimal' , > disk_io = 'none' , > tprnfor = .true. , > / > &SYSTEM > ibrav = 8, > celldm(1) = 9.505756, > celldm(2) = 1.735408, > celldm(3) = 4.921944, > nat = 96, > ntyp = 1, > ecutwfc = 22 , > ecutrho = 220 , > nosym = .true. , > occupations = 'smearing' , > degauss = 0.022 , > smearing = 'methfessel-paxton' , > / > &ELECTRONS > conv_thr = 1.0d-5 , > mixing_beta = 0.7 , > / > &IONS > ion_dynamics = 'bfgs' , > / > &CELL > press = 0.0 , > press_conv_thr = 5.0d0, > cell_dofree = 'xyz' , > cell_dynamics = 'bfgs' , > / > ATOMIC_SPECIES > Cu 63.54600 Cu.pw91-n-van_ak.UPF > ATOMIC_POSITIONS (crystal) > Cu 0.000000000 -0.000082163 -0.000018624 > ... > K_POINTS automatic > 6 4 2 1 1 1 1 > > =================================================================== > Christopher J. O'Brien > cjobrien at ncsu.edu > https://sites.google.com/a/ncsu.edu/cjobrien/ > See what I'm citing at http://www.citeulike.org/cjo123 > > Ph.D. Candidate > Computational Materials Group > Department of Materials Science & Engineering > North Carolina State University > __________________________________________________________________ > Please send all documents in PDF, HTML, RTF, DVI, PS or plain text. > For Word documents: Please use the 'Save as PDF' option before sending. > =================================================================== > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From w2agz at pacbell.net Sun Aug 29 23:48:45 2010 From: w2agz at pacbell.net (w2agz) Date: Sun, 29 Aug 2010 14:48:45 -0700 Subject: [Pw_forum] Example07 Message-ID: <19DFC083856541A1ABEC9F67A44F15CA@w2agzhp9280> To All QE Gurus: A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both on my trusty old linux box, and new Win 7 one running VirtualBox. On the former I use an old Kubuntu 7-something and the latter the most recent release, 10-something. Both use bash shell scripting. I started running the examples, and everything was going swimmingly until I got to my favorite, Example07, and on both boxes got the same error on the "lambda.x" step (I inserted the relevant .f90 code) below: **************************************************************** running matdyn for a2F(omega) calculation... done running lambda.x for lambda calculation...At line 98 of file lambda.f90 Fortran runtime error: Constant string in input format (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) ^ Error condition encountered during test: exit status = 2 Aborting (Fortran code) read (iuelph,9000) degauss1, ngauss1 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? ****************************************************************** I thought it might be a "check_failure" thing (I've had trouble with that before), so I commented out all references to the exec...but it still occurred. Maybe a bash issue? -Paul -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/32dcb38b/attachment.htm From w2agz at pacbell.net Sun Aug 29 23:58:52 2010 From: w2agz at pacbell.net (w2agz) Date: Sun, 29 Aug 2010 14:58:52 -0700 Subject: [Pw_forum] PW_forum registration woes Message-ID: I recently underwent a major change/reassignment of my e-mail servers, and would like to, if possible, register a couple of new IPs. It's been so long since I "signed on" to PW_forum I've forgotten how to delete/change one's profile...what's worse, I've forgotten my userid...it used to be Paul M. Grant, but it seems to have recently been changed to w2agz...and also my password! Perhaps someone on the QE administration team can help me out. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/c6470a4d/attachment.htm From Trinh.Vo at jpl.nasa.gov Mon Aug 30 00:16:26 2010 From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C)) Date: Sun, 29 Aug 2010 15:16:26 -0700 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> Message-ID: Dear Stefano, Since I have the same interest of generating a PP for an rare-earth element (Yb), if you don't mind, could you send me the input that you used to generate PP for Ce. I am trying to generate a PP for Yb, using QE, but I have failed so far. I would like to look at the input file generating Ce PP to have an idea, since they are of the same Lanthanide family. Thank you very much, Trinh Vo CalTech/JPL On 8/26/10 6:11 PM, "w2agz" wrote: > Hi Stefano(s), > > Thanks for your feedback. I wouldn't be surprised that praseodymium would > have similar issues as cerium. Ce is [Xe]4f 5d 6s2 and Pr [Xe]4f3 6s2, > and, as I mentioned below, Pr-1237 is the only lanthanide copper oxide > perovskite that doesn't superconduct. (The Ce copper oxides don't form in > the same perovskite structure). > In any event, your comment that correlations in these materials are very > cogent, and that employing a LDA+U framework is mandatory. > > You mentioned "...posting pseudos on the web"...is it possible for QE users > to submit PPs they've found handy to the QE Wiki? I constructed a PP > favoring the Cu 3d9 4s2 configuration which I found very useful for > calculating ground state antiferromagnetic properties of CuO, both as > tenorite and tetragonal rocksalt. I generated it using the QE PP code, and > could make it available (no guarantees, of course!). > > -Paul > > > > -------------------------------------------------- > From: "Stefano de Gironcoli" > Sent: Thursday, August 26, 2010 12:21 AM > To: "PWSCF Forum" > Cc: "Stefano Fabris" > Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s) > >> Dear Paul, >> I have no experience with Praseodymium but have been involved in some >> calculations with Cerium that shares with it the mixed valence nature. >> Stefano Fabris (here in cc) generated a couple of pseudopotentials >> that were successfully used in a number of studies. He can send you >> more info... and possibly post the pseudos on the web... >> Beware however that in order to obtain even qualitatively sensible >> results with Ce (and I guess also with Pr) DFT+U or a similarly >> self-interaction corrected scheme is mandatory. >> best regards, >> Stefano de Gironcoli >> >> >> w2agz wrote: >>> Ciao Tutti (especially Paolo, Mateo etc.), >>> >>> >>> >>> OK, I've been away for a while, busy with energy issues and trying to >>> understand why Alex Mueller may have been on the right track wrt to >>> explaining why high temperature superconductivity manifests in the copper >>> oxide perovskites. PW_FORUM is not the right place to "advertize" one's >>> publications, but I owe much to the QE community and its creators and >>> contributors. Contact me if you're interested in further info. >>> >>> >>> >>> The reason for this posting is as follows: >>> >>> (1) I'd like to investigate via QE-DFT the "properties" of several Pr, >>> alkaline earth-oxide perovskites, and thus need to have an appropiate Pr >>> pseudopotential, one that would be compatible with the PP library of QE. >>> >>> (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites >>> (US-PS, NC-PS), I could find "none" that were pregenerated. >>> >>> (3) Therefore, I may be "on my own," and would appreciate advice: >>> >>> a. Is the community aware of any suitable Pr PPs I could obtain and >>> use? >>> >>> b. If not, I'd appreciate advice on how to generate my own, using >>> either the "famous" ld1.x, or a suitable equivalent >>> >>> c. Does anyone know about or use the "Octopus" site >>> (http://www.tddft.org/programs/octopus) >>> >>> (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . Simply >>> put, it can be either 3+ or 4+.or somewhere in between - the 4f states >>> are known to hybidize extensively. Studies I did at IBM on the Pr-1237 >>> system indicated its ground quantum state may be in some sort of "heavy >>> fermion" configuration. Think about it. Why is not Pr-1237 >>> superconducting.or even metallic, even though its crystal structure is >>> nearly identical to Y-1237? That's the most unsolved mystery of 20th >>> century condensed matter physics.next to why the copper oxide perovskites >>> are superconducting at all. >>> >>> >>> >>> Finally, I remind all of the wisdom of David Vanderbilt's remark, >>> something to the effect, "Pseudopotential generation is a black art." >>> >>> >>> >>> Paolo, can you work your magic? >>> >>> >>> >>> Ciao, -Paul >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From eyvaz_isaev at yahoo.com Mon Aug 30 00:36:33 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Sun, 29 Aug 2010 15:36:33 -0700 (PDT) Subject: [Pw_forum] Example07 In-Reply-To: <19DFC083856541A1ABEC9F67A44F15CA@w2agzhp9280> References: <19DFC083856541A1ABEC9F67A44F15CA@w2agzhp9280> Message-ID: <884199.15225.qm@web65715.mail.ac4.yahoo.com> Hi Paul, No, this is a (g)fortran issue. I will fix it asap. Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: w2agz To: pw_forum at pwscf.org Sent: Sun, August 29, 2010 11:48:45 PM Subject: [Pw_forum] Example07 To All QE Gurus: A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both on my trusty old linux box, and new Win 7 one running VirtualBox. On the former I use an old Kubuntu 7-something and the latter the most recent release, 10-something. Both use bash shell scripting. I started running the examples, and everything was going swimmingly until I got to my favorite, Example07, and on both boxes got the same error on the "lambda.x" step (I inserted the relevant .f90 code) below: **************************************************************** running matdyn for a2F(omega) calculation... done running lambda.x for lambda calculation...At line 98 of file lambda.f90 Fortran runtime error: Constant string in input format (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) ^ Error condition encountered during test: exit status = 2 Aborting (Fortran code) read (iuelph,9000) degauss1, ngauss1 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? ****************************************************************** I thought it might be a "check_failure" thing (I've had trouble with that before), so I commented out all references to the exec...but it still occurred. Maybe a bash issue? -Paul -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/5267f858/attachment.htm From w2agz at pacbell.net Mon Aug 30 02:22:41 2010 From: w2agz at pacbell.net (w2agz) Date: Sun, 29 Aug 2010 17:22:41 -0700 Subject: [Pw_forum] PW_forum registration woes In-Reply-To: References: Message-ID: Many thanks to Emine Kucukbenli, who just pointed me to the right page on the forum website. From: w2agz Sent: Sunday, August 29, 2010 2:58 PM To: pw_forum at pwscf.org Subject: [Pw_forum] PW_forum registration woes I recently underwent a major change/reassignment of my e-mail servers, and would like to, if possible, register a couple of new IPs. It's been so long since I "signed on" to PW_forum I've forgotten how to delete/change one's profile...what's worse, I've forgotten my userid...it used to be Paul M. Grant, but it seems to have recently been changed to w2agz...and also my password! Perhaps someone on the QE administration team can help me out. -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/17b7c22e/attachment-0001.htm From w2agz at pacbell.net Mon Aug 30 03:30:16 2010 From: w2agz at pacbell.net (w2agz) Date: Sun, 29 Aug 2010 18:30:16 -0700 Subject: [Pw_forum] Example07 In-Reply-To: <884199.15225.qm@web65715.mail.ac4.yahoo.com> References: <19DFC083856541A1ABEC9F67A44F15CA@w2agzhp9280> <884199.15225.qm@web65715.mail.ac4.yahoo.com> Message-ID: <8EFA38A34840482D906C3A2548B64F42@w2agzhp9280> Eyvaz, thanks for getting back. Good to hear from you again. -Paul From: Eyvaz Isaev Sent: Sunday, August 29, 2010 3:36 PM To: PWSCF Forum Subject: Re: [Pw_forum] Example07 Hi Paul, No, this is a (g)fortran issue. I will fix it asap. Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com -------------------------------------------------------------------------------- From: w2agz To: pw_forum at pwscf.org Sent: Sun, August 29, 2010 11:48:45 PM Subject: [Pw_forum] Example07 To All QE Gurus: A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both on my trusty old linux box, and new Win 7 one running VirtualBox. On the former I use an old Kubuntu 7-something and the latter the most recent release, 10-something. Both use bash shell scripting. I started running the examples, and everything was going swimmingly until I got to my favorite, Example07, and on both boxes got the same error on the "lambda.x" step (I inserted the relevant .f90 code) below: **************************************************************** running matdyn for a2F(omega) calculation... done running lambda.x for lambda calculation...At line 98 of file lambda.f90 Fortran runtime error: Constant string in input format (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) ^ Error condition encountered during test: exit status = 2 Aborting (Fortran code) read (iuelph,9000) degauss1, ngauss1 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? ****************************************************************** I thought it might be a "check_failure" thing (I've had trouble with that before), so I commented out all references to the exec...but it still occurred. Maybe a bash issue? -Paul -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/11aa4669/attachment.htm From cjobrien at ncsu.edu Mon Aug 30 04:15:06 2010 From: cjobrien at ncsu.edu (Christopher O'Brien) Date: Sun, 29 Aug 2010 22:15:06 -0400 Subject: [Pw_forum] vc-relax with diverging SCF error In-Reply-To: <4C7AAFAB.1000503@sissa.it> References: <0FBC8902-95CA-4A05-AC5D-AAD109667322@ncsu.edu> <4C7AAFAB.1000503@sissa.it> Message-ID: <43C85B9D-F08B-4A20-84C1-9EA486ABD3D1@ncsu.edu> Stefano, thanks for your response. --- I have played around with the mixing_beta parameter in regards to this problem before. However, I have found that reducing it slightly (to 0.65, 0.5, etc...) causes either incredible changes in pressure or causes the initial SCF cycle to not converge. Keeping the mixing_beta at the default and letting it run, it can take 48+ hours to finish 3 BFGS steps using 16 procs, 4 pools, and 24 k-points. --- Typically, the initial SCF cycle smoothly converges and calculates a reasonable pressure. However, after the first BFGS step the pressure skyrockets (1000's of kbar). I have tried to restrict the distance the ions can more and the degree to which the cell contracts but the problem still persists or, if the distance is set too low, the computational cost becomes prohibitive. --- Going much beyond ecutwfc=30 Ry and ecutrho=300 Ry becomes prohibitively expensive. Even at ecutwfc=35Ry, the same problem occurs. --- I have also been starting the vc-relax calculation from a 'relax' calculation. This also does not seem to have any effect. Am I approaching this problem correctly? Should I abandon VC-RELAX completely? Thanks, Chris O'Brien =================================================================== Christopher J. O'Brien cjobrien at ncsu.edu http://www4.ncsu.edu/~cjobrien/index.html https://sites.google.com/a/ncsu.edu/cjobrien/ See what I'm citing at http://www.citeulike.org/cjo123 Ph.D. Candidate Computational Materials Group Department of Materials Science & Engineering North Carolina State University __________________________________________________________________ Please send all documents in PDF, HTML, RTF, DVI, PS or plain text. For Word documents: Please use the 'Save as PDF' option before sending. =================================================================== On Aug 29, 2010, at 3:06 PM, Stefano de Gironcoli wrote: > I think that 22 Ry may be too small for Cu, even with USPP, especially > if stress is calculated. > try to reduce the mixing_beta. > > stefano > > > Christopher O'Brien wrote: >> PWSCF users: >> I have been struggling for quite some time to perform a vc-relax calculation on a simple system of 96 Cu atoms. I am confident that the input is correct as an ion relaxation run converges in one scf cycle to a pressure of -11.54 kbar with the same parameters as the vc-relax calculation (shown below). >> >> As seen in the output file, the problem with the vc-relax calculation is that the SCF error will increase with each iteration. I have tried to remedy this issue by restricting the maximum movement distance of both the cell and ions to no avail. Unfortunately, I cannot turn on symmetry as I am using this as a test case for further calculations of Al-Cu solid solutions. >> >> Is there anything terribly wrong with my input? Should I impose symmetry despite the addition of Al to the Cu lattice? >> >> Thanks for your help. >> >> >> ------------------------------------------------------------------------ >> >> >> >> &CONTROL >> calculation = 'vc-relax' , >> restart_mode = ?from_scratch? , >> wf_collect = .false. , >> outdir = './' , >> pseudo_dir = './' , >> prefix = 'Cu' , >> forc_conv_thr = 2.0d-2, >> etot_conv_thr = 1.0d-3, >> tstress = .true. , >> verbosity = 'minimal' , >> disk_io = 'none' , >> tprnfor = .true. , >> / >> &SYSTEM >> ibrav = 8, >> celldm(1) = 9.505756, >> celldm(2) = 1.735408, >> celldm(3) = 4.921944, >> nat = 96, >> ntyp = 1, >> ecutwfc = 22 , >> ecutrho = 220 , >> nosym = .true. , >> occupations = 'smearing' , >> degauss = 0.022 , >> smearing = 'methfessel-paxton' , >> / >> &ELECTRONS >> conv_thr = 1.0d-5 , >> mixing_beta = 0.7 , >> / >> &IONS >> ion_dynamics = 'bfgs' , >> / >> &CELL >> press = 0.0 , >> press_conv_thr = 5.0d0, >> cell_dofree = 'xyz' , >> cell_dynamics = 'bfgs' , >> / >> ATOMIC_SPECIES >> Cu 63.54600 Cu.pw91-n-van_ak.UPF >> ATOMIC_POSITIONS (crystal) >> Cu 0.000000000 -0.000082163 -0.000018624 >> ... >> K_POINTS automatic >> 6 4 2 1 1 1 1 >> >> =================================================================== >> Christopher J. O'Brien >> cjobrien at ncsu.edu >> https://sites.google.com/a/ncsu.edu/cjobrien/ >> See what I'm citing at http://www.citeulike.org/cjo123 >> >> Ph.D. Candidate >> Computational Materials Group >> Department of Materials Science & Engineering >> North Carolina State University >> __________________________________________________________________ >> Please send all documents in PDF, HTML, RTF, DVI, PS or plain text. >> For Word documents: Please use the 'Save as PDF' option before sending. >> =================================================================== >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From shidpour at mehr.sharif.edu Mon Aug 30 09:00:06 2010 From: shidpour at mehr.sharif.edu (reza shidpoor) Date: Mon, 30 Aug 2010 11:30:06 +0430 Subject: [Pw_forum] Re [4] : PP-US of Au Message-ID: Dear Gabriele and Dear Paolo I am very grateful to you for helping. To reply the Gabriele 's question , I mention that I use 4 cpu (Intel? Core?2 Quad Processor *Q9550* (12M Cache, 2.83 GHz, 1333 MHz FSB)). Dear gentlemans I try to perform your comments certainly and I will inform you the conclusion of process. Best Regards, Reza.Shidpour SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/51735991/attachment.htm From giannozz at democritos.it Mon Aug 30 10:16:40 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Mon, 30 Aug 2010 10:16:40 +0200 Subject: [Pw_forum] vc-relax with diverging SCF error In-Reply-To: <0FBC8902-95CA-4A05-AC5D-AAD109667322@ncsu.edu> References: <0FBC8902-95CA-4A05-AC5D-AAD109667322@ncsu.edu> Message-ID: <4C7B68E8.8020401@democritos.it> Christopher O'Brien wrote: > Is there anything terribly wrong with my input? not that I see. Since the first step is very close to the final equalibrium configuration, you may consider using variable-cell damped dynamical matrix instead of bfgs > Should I impose symmetry despite the addition of Al to the Cu lattice? you cannot "impose symmetry" if it isn't there P. -- Paolo Giannozzi, Democritos and University of Udine, Italy From tone.kokalj at ijs.si Mon Aug 30 12:30:36 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 30 Aug 2010 12:30:36 +0200 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: References: Message-ID: <1283164236.2883.42.camel@walk.ijs.si> On Fri, 2010-08-27 at 10:29 -0500, joaquin peralta wrote: > Dear pw_forum > > I try to simulate a metallic slab under a electric field. In order to > improve the convergence, I checked this web page : > edir = 3 > emaxpos = 0.9 > eopreg = 0.2 > eamp = 0.019447 > / This input explains why you face SCF problems: they are inevitable with your dipole-layer specification. You have placed your dipole layer from 0.9 to 0.9+0.2=1.1. Note that position of emaxpos/eopreg is in internal units, in range [0,1]. This implies that you put your dipole layer starting near the bottom of the slab and ending in the slab. !!! The dipole-layer (i.e. region where the sawlike potential decreases) should be located in the middle of vacuum layer. !!! From eyvaz_isaev at yahoo.com Mon Aug 30 19:47:20 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 30 Aug 2010 10:47:20 -0700 (PDT) Subject: [Pw_forum] Example07 In-Reply-To: <8EFA38A34840482D906C3A2548B64F42@w2agzhp9280> References: <19DFC083856541A1ABEC9F67A44F15CA@w2agzhp9280> <884199.15225.qm@web65715.mail.ac4.yahoo.com> <8EFA38A34840482D906C3A2548B64F42@w2agzhp9280> Message-ID: <323824.87985.qm@web65707.mail.ac4.yahoo.com> Hi Paul, Enclosed file contains lambda.f90, as well as matdyn.f90 etc. files. In fact, matdyn now contains all ingredients to calculate lambda and T_c. In this sense lambda.f90 is now obsolete, nevertheless, you can use it. This files were used within QE 4.2. Any problem, please contact me. Bests, Eyvaz. ________________________________ From: w2agz To: PWSCF Forum Sent: Mon, August 30, 2010 3:30:16 AM Subject: Re: [Pw_forum] Example07 Eyvaz, thanks for getting back. Good to hear from you again. -Paul From: Eyvaz Isaev Sent: Sunday, August 29, 2010 3:36 PM To: PWSCF Forum Subject: Re: [Pw_forum] Example07 Hi Paul, No, this is a (g)fortran issue. I will fix it asap. Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: w2agz To: pw_forum at pwscf.org Sent: Sun, August 29, 2010 11:48:45 PM Subject: [Pw_forum] Example07 To All QE Gurus: A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both on my trusty old linux box, and new Win 7 one running VirtualBox. On the former I use an old Kubuntu 7-something and the latter the most recent release, 10-something. Both use bash shell scripting. I started running the examples, and everything was going swimmingly until I got to my favorite, Example07, and on both boxes got the same error on the "lambda.x" step (I inserted the relevant .f90 code) below: **************************************************************** running matdyn for a2F(omega) calculation... done running lambda.x for lambda calculation...At line 98 of file lambda.f90 Fortran runtime error: Constant string in input format (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) ^ Error condition encountered during test: exit status = 2 Aborting (Fortran code) read (iuelph,9000) degauss1, ngauss1 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? ****************************************************************** I thought it might be a "check_failure" thing (I've had trouble with that before), so I commented out all references to the exec...but it still occurred. Maybe a bash issue? -Paul ________________________________ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/404f1b70/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: Paul.tar.gz Type: application/x-gzip Size: 38964 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100830/404f1b70/attachment-0001.bin From barfi.koa at gmail.com Mon Aug 30 21:14:20 2010 From: barfi.koa at gmail.com (barfi koa) Date: Mon, 30 Aug 2010 23:44:20 +0430 Subject: [Pw_forum] example 01 In-Reply-To: References: Message-ID: Dear Users In example 01, there is an input file for calculating the band structure of silicon that I ran it and drew the band structure successfully. But I can not find any information about orbitals (1s, 2s, 2p, ...) in the output file to ascribe them to the bands. How can I find the atomic orbital or molecular orbital origin of each band by Quantum Espresso. Truly Yours Koa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/31730fbb/attachment.htm From ackaur at ucdavis.edu Mon Aug 30 21:19:38 2010 From: ackaur at ucdavis.edu (Amandeep Kaur) Date: Mon, 30 Aug 2010 12:19:38 -0700 Subject: [Pw_forum] example 01 In-Reply-To: References: Message-ID: You have to do post processing. Look at example no. 4 or 5. That will give you an idea. On Mon, Aug 30, 2010 at 12:14 PM, barfi koa wrote: > > Dear Users > > In example 01, there is an input file for calculating the band structure of > silicon that I ran it and drew the band structure successfully. But I can > not find any information about orbitals (1s, 2s, 2p, ...) in the output file > to ascribe them to the bands. How can I find the atomic orbital or molecular > orbital origin of each band by Quantum Espresso. > > Truly Yours > Koa > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Amandeep Kaur Graduate Student Department of Physics University of California,Davis -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/8647fa7e/attachment.htm From w2agz at w2agz.com Mon Aug 30 21:26:16 2010 From: w2agz at w2agz.com (W2AGZ) Date: Mon, 30 Aug 2010 12:26:16 -0700 Subject: [Pw_forum] Example07 In-Reply-To: <323824.87985.qm@web65707.mail.ac4.yahoo.com> References: <19DFC083856541A1ABEC9F67A44F15CA@w2agzhp9280> <884199.15225.qm@web65715.mail.ac4.yahoo.com> <8EFA38A34840482D906C3A2548B64F42@w2agzhp9280> <323824.87985.qm@web65707.mail.ac4.yahoo.com> Message-ID: <007701cb4879$3bd94ad0$b38be070$@w2agz.com> Thanks, Eyvaz. Gimme a few days to look at the code for the new matdyn source. I may want to redo some of my old CuO calculations. -Paul From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Eyvaz Isaev Sent: Monday, August 30, 2010 10:47 AM To: PWSCF Forum Subject: Re: [Pw_forum] Example07 Hi Paul, Enclosed file contains lambda.f90, as well as matdyn.f90 etc. files. In fact, matdyn now contains all ingredients to calculate lambda and T_c. In this sense lambda.f90 is now obsolete, nevertheless, you can use it. This files were used within QE 4.2. Any problem, please contact me. Bests, Eyvaz. _____ From: w2agz To: PWSCF Forum Sent: Mon, August 30, 2010 3:30:16 AM Subject: Re: [Pw_forum] Example07 Eyvaz, thanks for getting back. Good to hear from you again. -Paul From: Eyvaz Isaev Sent: Sunday, August 29, 2010 3:36 PM To: PWSCF Forum Subject: Re: [Pw_forum] Example07 Hi Paul, No, this is a (g)fortran issue. I will fix it asap. Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com _____ From: w2agz To: pw_forum at pwscf.org Sent: Sun, August 29, 2010 11:48:45 PM Subject: [Pw_forum] Example07 To All QE Gurus: A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both on my trusty old linux box, and new Win 7 one running VirtualBox. On the former I use an old Kubuntu 7-something and the latter the most recent release, 10-something. Both use bash shell scripting. I started running the examples, and everything was going swimmingly until I got to my favorite, Example07, and on both boxes got the same error on the "lambda.x" step (I inserted the relevant .f90 code) below: **************************************************************** running matdyn for a2F(omega) calculation... done running lambda.x for lambda calculation...At line 98 of file lambda.f90 Fortran runtime error: Constant string in input format (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) ^ Error condition encountered during test: exit status = 2 Aborting (Fortran code) read (iuelph,9000) degauss1, ngauss1 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? ****************************************************************** I thought it might be a "check_failure" thing (I've had trouble with that before), so I commented out all references to the exec...but it still occurred. Maybe a bash issue? -Paul _____ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/cf0c8f5f/attachment.htm From jperaltac at gmail.com Mon Aug 30 21:43:44 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Mon, 30 Aug 2010 14:43:44 -0500 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: <1283164236.2883.42.camel@walk.ijs.si> References: <1283164236.2883.42.camel@walk.ijs.si> Message-ID: Dear Tone Thanks you so much for the answer. > > edir = 3 > > emaxpos = 0.9 > > eopreg = 0.2 > > eamp = 0.019447 > > / > > This input explains why you face SCF problems: they are inevitable with > your dipole-layer specification. You have placed your dipole layer > from 0.9 to 0.9+0.2=1.1. Note that position of emaxpos/eopreg is in > internal units, in range [0,1]. > Now I'm a little bit confused, because i use a previous thread about that http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html What I have to do? From jperaltac at gmail.com Mon Aug 30 21:43:44 2010 From: jperaltac at gmail.com (joaquin peralta) Date: Mon, 30 Aug 2010 14:43:44 -0500 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: <1283164236.2883.42.camel@walk.ijs.si> References: <1283164236.2883.42.camel@walk.ijs.si> Message-ID: Dear Tone Thanks you so much for the answer. > > edir = 3 > > emaxpos = 0.9 > > eopreg = 0.2 > > eamp = 0.019447 > > / > > This input explains why you face SCF problems: they are inevitable with > your dipole-layer specification. You have placed your dipole layer > from 0.9 to 0.9+0.2=1.1. Note that position of emaxpos/eopreg is in > internal units, in range [0,1]. > Now I'm a little bit confused, because i use a previous thread about that http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html What I have to do? From Trinh.Vo at jpl.nasa.gov Tue Aug 31 00:23:57 2010 From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C)) Date: Mon, 30 Aug 2010 15:23:57 -0700 Subject: [Pw_forum] Generating pseudo potential Message-ID: Dear PWSCF Users, I am generating a pseudo potential for Yb. I kept getting the following message in the output file, even though I made several changes in the rcut values. warning: wfc 4 3 not converged warning: wfc 4 3 not converged warning: wfc 5 2 not converged warning: wfc 4 3 no turning point warning: wfc 5 2 no turning point The calculation is still finished, but I am not sure this warning means something would not be correct in the calculation results. For example, it predicts the Ecut for wfc 4f of 793Ry. I can increase rcut for this wfc 4f to make this suggested Ecut value decrease, but it will become very soft. Thank you very much, Trinh Vo JPL/CalTech -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/ac3a49d7/attachment.htm From mayankaditya at gmail.com Tue Aug 31 08:42:52 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Tue, 31 Aug 2010 12:12:52 +0530 Subject: [Pw_forum] Lo-TO splliting Message-ID: Hi I want to calculate the LO-To splitting for silver oxide. i used the method as given in ex06. I found that at q (0.0 0.0 0.0) there are no spliiting at all. I used epsil=.true. and asr='crystal' option. here i am posting my output diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = 0.000000 [THz] = -0.000005 [cm-1] ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) omega( 2) = 0.000000 [THz] = -0.000002 [cm-1] ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) omega( 3) = 0.000000 [THz] = 0.000005 [cm-1] ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) omega( 4) = 1.580364 [THz] = 52.715630 [cm-1] ( -0.081385 0.000000 0.118886 0.000000 -0.037502 0.000000 ) ( 0.448129 0.000000 -0.410628 0.000000 0.037502 0.000000 ) ( -0.448129 0.000000 -0.118886 0.000000 0.329243 0.000000 ) ( 0.081385 0.000000 0.410628 0.000000 -0.329243 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 5) = 1.580364 [THz] = 52.715630 [cm-1] ( 0.489028 0.000000 -0.175616 0.000000 -0.313412 0.000000 ) ( 0.100842 0.000000 0.212570 0.000000 0.313412 0.000000 ) ( -0.100842 0.000000 0.175616 0.000000 0.276457 0.000000 ) ( -0.489028 0.000000 -0.212570 0.000000 -0.276457 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 6) = 1.580364 [THz] = 52.715630 [cm-1] ( -0.065026 0.000000 0.452797 0.000000 -0.387771 0.000000 ) ( 0.197512 0.000000 0.190259 0.000000 0.387771 0.000000 ) ( -0.197512 0.000000 -0.452797 0.000000 -0.255285 0.000000 ) ( 0.065026 0.000000 -0.190259 0.000000 0.255285 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 7) = 1.774007 [THz] = 59.174910 [cm-1] ( -0.122908 0.000000 0.398604 0.000000 -0.275696 0.000000 ) ( 0.122908 0.000000 -0.398604 0.000000 -0.275696 0.000000 ) ( 0.122908 0.000000 0.398604 0.000000 0.275696 0.000000 ) ( -0.122908 0.000000 -0.398604 0.000000 0.275696 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 8) = 1.774007 [THz] = 59.174910 [cm-1] ( -0.389307 0.000000 0.088212 0.000000 0.301095 0.000000 ) ( 0.389307 0.000000 -0.088212 0.000000 0.301095 0.000000 ) ( 0.389307 0.000000 0.088212 0.000000 -0.301095 0.000000 ) ( -0.389307 0.000000 -0.088212 0.000000 -0.301095 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 9) = 3.607143 [THz] = 120.322128 [cm-1] ( -0.293633 0.000000 -0.292230 0.000000 0.001967 0.000000 ) ( 0.265922 0.000000 0.267325 0.000000 0.061289 0.000000 ) ( -0.262712 0.000000 0.295726 0.000000 0.032888 0.000000 ) ( 0.296844 0.000000 -0.263829 0.000000 0.030368 0.000000 ) ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) omega(10) = 3.607143 [THz] = 120.322128 [cm-1] ( 0.078075 0.000000 -0.269850 0.000000 -0.245149 0.000000 ) ( 0.053639 0.000000 -0.294286 0.000000 0.242387 0.000000 ) ( 0.009255 0.000000 0.262070 0.000000 -0.313969 0.000000 ) ( -0.015181 0.000000 0.286506 0.000000 0.311207 0.000000 ) ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) omega(11) = 3.607143 [THz] = 120.322128 [cm-1] ( 0.257143 0.000000 -0.014859 0.000000 0.313587 0.000000 ) ( 0.291284 0.000000 0.019282 0.000000 -0.309727 0.000000 ) ( -0.298890 0.000000 -0.047998 0.000000 -0.242446 0.000000 ) ( -0.264748 0.000000 -0.082140 0.000000 0.246306 0.000000 ) ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) omega(12) = 7.073565 [THz] = 235.950289 [cm-1] ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega(13) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.033712 0.000000 -0.206236 0.000000 0.675522 0.000000 ) ( 0.033712 0.000000 0.206236 0.000000 -0.675522 0.000000 ) omega(14) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.340664 0.000000 0.597175 0.000000 0.165316 0.000000 ) ( 0.340664 0.000000 -0.597175 0.000000 -0.165316 0.000000 ) omega(15) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.618718 0.000000 -0.317566 0.000000 -0.127829 0.000000 ) ( 0.618718 0.000000 0.317566 0.000000 0.127829 0.000000 ) omega(16) = 15.504950 [THz] = 517.192894 [cm-1] ( -0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) ( 0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) ( -0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) ( 0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) omega(17) = 15.504950 [THz] = 517.192894 [cm-1] ( 0.050391 0.000000 0.058066 0.000000 0.048838 0.000000 ) ( 0.050391 0.000000 0.058066 0.000000 -0.048838 0.000000 ) ( -0.033209 0.000000 0.043991 0.000000 -0.034763 0.000000 ) ( -0.033209 0.000000 0.043991 0.000000 0.034763 0.000000 ) ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) omega(18) = 15.504950 [THz] = 517.192894 [cm-1] ( -0.043991 0.000000 -0.033209 0.000000 -0.034763 0.000000 ) ( -0.043991 0.000000 -0.033209 0.000000 0.034763 0.000000 ) ( -0.058066 0.000000 0.050391 0.000000 -0.048838 0.000000 ) ( -0.058066 0.000000 0.050391 0.000000 0.048838 0.000000 ) ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) ************************************************************************** -- Mayank kumar gupta From tone.kokalj at ijs.si Tue Aug 31 08:59:23 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 31 Aug 2010 08:59:23 +0200 Subject: [Pw_forum] Improve convergence, slab and electric field. In-Reply-To: References: <1283164236.2883.42.camel@walk.ijs.si> Message-ID: <1283237963.27836.13.camel@walk.ijs.si> On Mon, 2010-08-30 at 14:43 -0500, joaquin peralta wrote: > > Sorry, I have now a slab put in the middle of the cell in the Z axis, > from z=32 to z=50 (maximum). I see. If the slab is located in the middle of the cell (i.e. at 0.5 in crystal units) then the dipole layer at 0.0 is OK! In this case here is the suggestion: Your 1 V/Angs is rather strong field. First perform SCF with lower field or no field (what Paolo suggested) and then use that as an input guess. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From Lorenzo.Paulatto at impmc.upmc.fr Tue Aug 31 09:25:47 2010 From: Lorenzo.Paulatto at impmc.upmc.fr (Lorenzo Paulatto) Date: Tue, 31 Aug 2010 09:25:47 +0200 Subject: [Pw_forum] Generating pseudo potential In-Reply-To: References: Message-ID: On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C) wrote: > The calculation is still finished, but I am not sure this warning means > something would not be correct in the calculation results. Dear Vo trinh, do not worry about those warning (as long as the calculation eventually converges). > For example, it predicts the Ecut for wfc 4f of 793Ry. I can > increase rcut for this wfc 4f to make this suggested Ecut value > decrease, but it will become very soft. Well, being soft is a good quality for a pseudopotential! Anyway, suggested values of cutoff are actually suggested: only testing in a plane-wave calculation can give a real estimate. As you are not specifying you're choice of rcut I cannot tell if they are reasonable or not. > Thank you very much, you're welcome -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/ From eyvaz_isaev at yahoo.com Tue Aug 31 12:15:06 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 31 Aug 2010 03:15:06 -0700 (PDT) Subject: [Pw_forum] Lo-TO splliting In-Reply-To: References: Message-ID: <886792.49782.qm@web65705.mail.ac4.yahoo.com> Hi, Have you got macroscopic dielectric constants and Born effective charges? If so, go to PlotPhon suite to see the LO-TO splitting. You can (re)calculate the dynamical matrix at the Gamma point (and then get new FC-file using q2r.x) to see the difference. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: mayank gupta To: pw_forum at pwscf.org Sent: Tue, August 31, 2010 8:42:52 AM Subject: [Pw_forum] Lo-TO splliting Hi I want to calculate the LO-To splitting for silver oxide. i used the method as given in ex06. I found that at q (0.0 0.0 0.0) there are no spliiting at all. I used epsil=.true. and asr='crystal' option. here i am posting my output diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = 0.000000 [THz] = -0.000005 [cm-1] ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) omega( 2) = 0.000000 [THz] = -0.000002 [cm-1] ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) omega( 3) = 0.000000 [THz] = 0.000005 [cm-1] ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) omega( 4) = 1.580364 [THz] = 52.715630 [cm-1] ( -0.081385 0.000000 0.118886 0.000000 -0.037502 0.000000 ) ( 0.448129 0.000000 -0.410628 0.000000 0.037502 0.000000 ) ( -0.448129 0.000000 -0.118886 0.000000 0.329243 0.000000 ) ( 0.081385 0.000000 0.410628 0.000000 -0.329243 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 5) = 1.580364 [THz] = 52.715630 [cm-1] ( 0.489028 0.000000 -0.175616 0.000000 -0.313412 0.000000 ) ( 0.100842 0.000000 0.212570 0.000000 0.313412 0.000000 ) ( -0.100842 0.000000 0.175616 0.000000 0.276457 0.000000 ) ( -0.489028 0.000000 -0.212570 0.000000 -0.276457 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 6) = 1.580364 [THz] = 52.715630 [cm-1] ( -0.065026 0.000000 0.452797 0.000000 -0.387771 0.000000 ) ( 0.197512 0.000000 0.190259 0.000000 0.387771 0.000000 ) ( -0.197512 0.000000 -0.452797 0.000000 -0.255285 0.000000 ) ( 0.065026 0.000000 -0.190259 0.000000 0.255285 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 7) = 1.774007 [THz] = 59.174910 [cm-1] ( -0.122908 0.000000 0.398604 0.000000 -0.275696 0.000000 ) ( 0.122908 0.000000 -0.398604 0.000000 -0.275696 0.000000 ) ( 0.122908 0.000000 0.398604 0.000000 0.275696 0.000000 ) ( -0.122908 0.000000 -0.398604 0.000000 0.275696 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 8) = 1.774007 [THz] = 59.174910 [cm-1] ( -0.389307 0.000000 0.088212 0.000000 0.301095 0.000000 ) ( 0.389307 0.000000 -0.088212 0.000000 0.301095 0.000000 ) ( 0.389307 0.000000 0.088212 0.000000 -0.301095 0.000000 ) ( -0.389307 0.000000 -0.088212 0.000000 -0.301095 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 9) = 3.607143 [THz] = 120.322128 [cm-1] ( -0.293633 0.000000 -0.292230 0.000000 0.001967 0.000000 ) ( 0.265922 0.000000 0.267325 0.000000 0.061289 0.000000 ) ( -0.262712 0.000000 0.295726 0.000000 0.032888 0.000000 ) ( 0.296844 0.000000 -0.263829 0.000000 0.030368 0.000000 ) ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) omega(10) = 3.607143 [THz] = 120.322128 [cm-1] ( 0.078075 0.000000 -0.269850 0.000000 -0.245149 0.000000 ) ( 0.053639 0.000000 -0.294286 0.000000 0.242387 0.000000 ) ( 0.009255 0.000000 0.262070 0.000000 -0.313969 0.000000 ) ( -0.015181 0.000000 0.286506 0.000000 0.311207 0.000000 ) ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) omega(11) = 3.607143 [THz] = 120.322128 [cm-1] ( 0.257143 0.000000 -0.014859 0.000000 0.313587 0.000000 ) ( 0.291284 0.000000 0.019282 0.000000 -0.309727 0.000000 ) ( -0.298890 0.000000 -0.047998 0.000000 -0.242446 0.000000 ) ( -0.264748 0.000000 -0.082140 0.000000 0.246306 0.000000 ) ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) omega(12) = 7.073565 [THz] = 235.950289 [cm-1] ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega(13) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.033712 0.000000 -0.206236 0.000000 0.675522 0.000000 ) ( 0.033712 0.000000 0.206236 0.000000 -0.675522 0.000000 ) omega(14) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.340664 0.000000 0.597175 0.000000 0.165316 0.000000 ) ( 0.340664 0.000000 -0.597175 0.000000 -0.165316 0.000000 ) omega(15) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.618718 0.000000 -0.317566 0.000000 -0.127829 0.000000 ) ( 0.618718 0.000000 0.317566 0.000000 0.127829 0.000000 ) omega(16) = 15.504950 [THz] = 517.192894 [cm-1] ( -0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) ( 0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) ( -0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) ( 0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) omega(17) = 15.504950 [THz] = 517.192894 [cm-1] ( 0.050391 0.000000 0.058066 0.000000 0.048838 0.000000 ) ( 0.050391 0.000000 0.058066 0.000000 -0.048838 0.000000 ) ( -0.033209 0.000000 0.043991 0.000000 -0.034763 0.000000 ) ( -0.033209 0.000000 0.043991 0.000000 0.034763 0.000000 ) ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) omega(18) = 15.504950 [THz] = 517.192894 [cm-1] ( -0.043991 0.000000 -0.033209 0.000000 -0.034763 0.000000 ) ( -0.043991 0.000000 -0.033209 0.000000 0.034763 0.000000 ) ( -0.058066 0.000000 0.050391 0.000000 -0.048838 0.000000 ) ( -0.058066 0.000000 0.050391 0.000000 0.048838 0.000000 ) ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) ************************************************************************** -- Mayank kumar gupta _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100831/f7a38059/attachment.htm From eyvaz_isaev at yahoo.com Tue Aug 31 13:08:06 2010 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 31 Aug 2010 04:08:06 -0700 (PDT) Subject: [Pw_forum] Lo-TO splliting In-Reply-To: <886792.49782.qm@web65705.mail.ac4.yahoo.com> References: <886792.49782.qm@web65705.mail.ac4.yahoo.com> Message-ID: <780936.50848.qm@web65706.mail.ac4.yahoo.com> Ooops, I missed something important: "You can (re)calculate the dynamical matrix at the Gamma point (and then get new FC-file using q2r.x) to see the difference" It should read ".... (re)calculate the dynamical matrix at the Gamma point for metallic case ..." Bests. Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Eyvaz Isaev To: PWSCF Forum Sent: Tue, August 31, 2010 12:15:06 PM Subject: Re: [Pw_forum] Lo-TO splliting Hi, Have you got macroscopic dielectric constants and Born effective charges? If so, go to PlotPhon suite to see the LO-TO splitting. You can (re)calculate the dynamical matrix at the Gamma point (and then get new FC-file using q2r.x) to see the difference. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: mayank gupta To: pw_forum at pwscf.org Sent: Tue, August 31, 2010 8:42:52 AM Subject: [Pw_forum] Lo-TO splliting Hi I want to calculate the LO-To splitting for silver oxide. i used the method as given in ex06. I found that at q (0.0 0.0 0.0) there are no spliiting at all. I used epsil=.true. and asr='crystal' option. here i am posting my output diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = 0.000000 [THz] = -0.000005 [cm-1] ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) omega( 2) = 0.000000 [THz] = -0.000002 [cm-1] ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) omega( 3) = 0.000000 [THz] = 0.000005 [cm-1] ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) omega( 4) = 1.580364 [THz] = 52.715630 [cm-1] ( -0.081385 0.000000 0.118886 0.000000 -0.037502 0.000000 ) ( 0.448129 0.000000 -0.410628 0.000000 0.037502 0.000000 ) ( -0.448129 0.000000 -0.118886 0.000000 0.329243 0.000000 ) ( 0.081385 0.000000 0.410628 0.000000 -0.329243 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 5) = 1.580364 [THz] = 52.715630 [cm-1] ( 0.489028 0.000000 -0.175616 0.000000 -0.313412 0.000000 ) ( 0.100842 0.000000 0.212570 0.000000 0.313412 0.000000 ) ( -0.100842 0.000000 0.175616 0.000000 0.276457 0.000000 ) ( -0.489028 0.000000 -0.212570 0.000000 -0.276457 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 6) = 1.580364 [THz] = 52.715630 [cm-1] ( -0.065026 0.000000 0.452797 0.000000 -0.387771 0.000000 ) ( 0.197512 0.000000 0.190259 0.000000 0.387771 0.000000 ) ( -0.197512 0.000000 -0.452797 0.000000 -0.255285 0.000000 ) ( 0.065026 0.000000 -0.190259 0.000000 0.255285 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 7) = 1.774007 [THz] = 59.174910 [cm-1] ( -0.122908 0.000000 0.398604 0.000000 -0.275696 0.000000 ) ( 0.122908 0.000000 -0.398604 0.000000 -0.275696 0.000000 ) ( 0.122908 0.000000 0.398604 0.000000 0.275696 0.000000 ) ( -0.122908 0.000000 -0.398604 0.000000 0.275696 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 8) = 1.774007 [THz] = 59.174910 [cm-1] ( -0.389307 0.000000 0.088212 0.000000 0.301095 0.000000 ) ( 0.389307 0.000000 -0.088212 0.000000 0.301095 0.000000 ) ( 0.389307 0.000000 0.088212 0.000000 -0.301095 0.000000 ) ( -0.389307 0.000000 -0.088212 0.000000 -0.301095 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 9) = 3.607143 [THz] = 120.322128 [cm-1] ( -0.293633 0.000000 -0.292230 0.000000 0.001967 0.000000 ) ( 0.265922 0.000000 0.267325 0.000000 0.061289 0.000000 ) ( -0.262712 0.000000 0.295726 0.000000 0.032888 0.000000 ) ( 0.296844 0.000000 -0.263829 0.000000 0.030368 0.000000 ) ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) omega(10) = 3.607143 [THz] = 120.322128 [cm-1] ( 0.078075 0.000000 -0.269850 0.000000 -0.245149 0.000000 ) ( 0.053639 0.000000 -0.294286 0.000000 0.242387 0.000000 ) ( 0.009255 0.000000 0.262070 0.000000 -0.313969 0.000000 ) ( -0.015181 0.000000 0.286506 0.000000 0.311207 0.000000 ) ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) omega(11) = 3.607143 [THz] = 120.322128 [cm-1] ( 0.257143 0.000000 -0.014859 0.000000 0.313587 0.000000 ) ( 0.291284 0.000000 0.019282 0.000000 -0.309727 0.000000 ) ( -0.298890 0.000000 -0.047998 0.000000 -0.242446 0.000000 ) ( -0.264748 0.000000 -0.082140 0.000000 0.246306 0.000000 ) ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) omega(12) = 7.073565 [THz] = 235.950289 [cm-1] ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega(13) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.033712 0.000000 -0.206236 0.000000 0.675522 0.000000 ) ( 0.033712 0.000000 0.206236 0.000000 -0.675522 0.000000 ) omega(14) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.340664 0.000000 0.597175 0.000000 0.165316 0.000000 ) ( 0.340664 0.000000 -0.597175 0.000000 -0.165316 0.000000 ) omega(15) = 12.664538 [THz] = 422.446327 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.618718 0.000000 -0.317566 0.000000 -0.127829 0.000000 ) ( 0.618718 0.000000 0.317566 0.000000 0.127829 0.000000 ) omega(16) = 15.504950 [THz] = 517.192894 [cm-1] ( -0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) ( 0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) ( -0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) ( 0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) omega(17) = 15.504950 [THz] = 517.192894 [cm-1] ( 0.050391 0.000000 0.058066 0.000000 0.048838 0.000000 ) ( 0.050391 0.000000 0.058066 0.000000 -0.048838 0.000000 ) ( -0.033209 0.000000 0.043991 0.000000 -0.034763 0.000000 ) ( -0.033209 0.000000 0.043991 0.000000 0.034763 0.000000 ) ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) omega(18) = 15.504950 [THz] = 517.192894 [cm-1] ( -0.043991 0.000000 -0.033209 0.000000 -0.034763 0.000000 ) ( -0.043991 0.000000 -0.033209 0.000000 0.034763 0.000000 ) ( -0.058066 0.000000 0.050391 0.000000 -0.048838 0.000000 ) ( -0.058066 0.000000 0.050391 0.000000 0.048838 0.000000 ) ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) ************************************************************************** -- Mayank kumar gupta _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100831/0c886ded/attachment-0001.htm From mayankaditya at gmail.com Tue Aug 31 14:04:58 2010 From: mayankaditya at gmail.com (mayank gupta) Date: Tue, 31 Aug 2010 17:34:58 +0530 Subject: [Pw_forum] Pw_forum Digest, Vol 38, Issue 76 In-Reply-To: References: Message-ID: Thanks a lot sir for your valuable suggestion. I got the dielectric constants and effective charge. I have also calculate the phonon at Gamma point but during recalculation of dynamical matrix using q2r.x from single ago.dyn file correspond to gamma point, it shows error of end of file during read. Mayank On 8/31/10, pw_forum-request at pwscf.org wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Lo-TO splliting (Eyvaz Isaev) > 2. Re: Lo-TO splliting (Eyvaz Isaev) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 31 Aug 2010 03:15:06 -0700 (PDT) > From: Eyvaz Isaev > Subject: Re: [Pw_forum] Lo-TO splliting > To: PWSCF Forum > Message-ID: <886792.49782.qm at web65705.mail.ac4.yahoo.com> > Content-Type: text/plain; charset="us-ascii" > > Hi, > > Have you got macroscopic dielectric constants and Born effective charges? If so, > go to PlotPhon suite to see the LO-TO splitting. You can (re)calculate the > dynamical matrix at the Gamma point (and then get new FC-file using q2r.x) to > see the difference. > > > Bests, > Eyvaz. > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > ________________________________ > From: mayank gupta > To: pw_forum at pwscf.org > Sent: Tue, August 31, 2010 8:42:52 AM > Subject: [Pw_forum] Lo-TO splliting > > Hi > > I want to calculate the LO-To splitting for silver oxide. i used the > method as given in ex06. I found that at q (0.0 0.0 0.0) there are no > spliiting at all. I used epsil=.true. and asr='crystal' option. > here i am posting my output > diagonalizing the dynamical matrix ... > > q = 0.0000 0.0000 0.0000 > ************************************************************************** > omega( 1) = 0.000000 [THz] = -0.000005 [cm-1] > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > omega( 2) = 0.000000 [THz] = -0.000002 [cm-1] > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > omega( 3) = 0.000000 [THz] = 0.000005 [cm-1] > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > omega( 4) = 1.580364 [THz] = 52.715630 [cm-1] > ( -0.081385 0.000000 0.118886 0.000000 -0.037502 0.000000 ) > ( 0.448129 0.000000 -0.410628 0.000000 0.037502 0.000000 ) > ( -0.448129 0.000000 -0.118886 0.000000 0.329243 0.000000 ) > ( 0.081385 0.000000 0.410628 0.000000 -0.329243 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 5) = 1.580364 [THz] = 52.715630 [cm-1] > ( 0.489028 0.000000 -0.175616 0.000000 -0.313412 0.000000 ) > ( 0.100842 0.000000 0.212570 0.000000 0.313412 0.000000 ) > ( -0.100842 0.000000 0.175616 0.000000 0.276457 0.000000 ) > ( -0.489028 0.000000 -0.212570 0.000000 -0.276457 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 6) = 1.580364 [THz] = 52.715630 [cm-1] > ( -0.065026 0.000000 0.452797 0.000000 -0.387771 0.000000 ) > ( 0.197512 0.000000 0.190259 0.000000 0.387771 0.000000 ) > ( -0.197512 0.000000 -0.452797 0.000000 -0.255285 0.000000 ) > ( 0.065026 0.000000 -0.190259 0.000000 0.255285 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 7) = 1.774007 [THz] = 59.174910 [cm-1] > ( -0.122908 0.000000 0.398604 0.000000 -0.275696 0.000000 ) > ( 0.122908 0.000000 -0.398604 0.000000 -0.275696 0.000000 ) > ( 0.122908 0.000000 0.398604 0.000000 0.275696 0.000000 ) > ( -0.122908 0.000000 -0.398604 0.000000 0.275696 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 8) = 1.774007 [THz] = 59.174910 [cm-1] > ( -0.389307 0.000000 0.088212 0.000000 0.301095 0.000000 ) > ( 0.389307 0.000000 -0.088212 0.000000 0.301095 0.000000 ) > ( 0.389307 0.000000 0.088212 0.000000 -0.301095 0.000000 ) > ( -0.389307 0.000000 -0.088212 0.000000 -0.301095 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 9) = 3.607143 [THz] = 120.322128 [cm-1] > ( -0.293633 0.000000 -0.292230 0.000000 0.001967 0.000000 ) > ( 0.265922 0.000000 0.267325 0.000000 0.061289 0.000000 ) > ( -0.262712 0.000000 0.295726 0.000000 0.032888 0.000000 ) > ( 0.296844 0.000000 -0.263829 0.000000 0.030368 0.000000 ) > ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) > ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) > omega(10) = 3.607143 [THz] = 120.322128 [cm-1] > ( 0.078075 0.000000 -0.269850 0.000000 -0.245149 0.000000 ) > ( 0.053639 0.000000 -0.294286 0.000000 0.242387 0.000000 ) > ( 0.009255 0.000000 0.262070 0.000000 -0.313969 0.000000 ) > ( -0.015181 0.000000 0.286506 0.000000 0.311207 0.000000 ) > ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) > ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) > omega(11) = 3.607143 [THz] = 120.322128 [cm-1] > ( 0.257143 0.000000 -0.014859 0.000000 0.313587 0.000000 ) > ( 0.291284 0.000000 0.019282 0.000000 -0.309727 0.000000 ) > ( -0.298890 0.000000 -0.047998 0.000000 -0.242446 0.000000 ) > ( -0.264748 0.000000 -0.082140 0.000000 0.246306 0.000000 ) > ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) > ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) > omega(12) = 7.073565 [THz] = 235.950289 [cm-1] > ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) > ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) > ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) > ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega(13) = 12.664538 [THz] = 422.446327 [cm-1] > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( -0.033712 0.000000 -0.206236 0.000000 0.675522 0.000000 ) > ( 0.033712 0.000000 0.206236 0.000000 -0.675522 0.000000 ) > omega(14) = 12.664538 [THz] = 422.446327 [cm-1] > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( -0.340664 0.000000 0.597175 0.000000 0.165316 0.000000 ) > ( 0.340664 0.000000 -0.597175 0.000000 -0.165316 0.000000 ) > omega(15) = 12.664538 [THz] = 422.446327 [cm-1] > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( -0.618718 0.000000 -0.317566 0.000000 -0.127829 0.000000 ) > ( 0.618718 0.000000 0.317566 0.000000 0.127829 0.000000 ) > omega(16) = 15.504950 [THz] = 517.192894 [cm-1] > ( -0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) > ( 0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) > ( -0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) > ( 0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) > omega(17) = 15.504950 [THz] = 517.192894 [cm-1] > ( 0.050391 0.000000 0.058066 0.000000 0.048838 0.000000 ) > ( 0.050391 0.000000 0.058066 0.000000 -0.048838 0.000000 ) > ( -0.033209 0.000000 0.043991 0.000000 -0.034763 0.000000 ) > ( -0.033209 0.000000 0.043991 0.000000 0.034763 0.000000 ) > ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) > ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) > omega(18) = 15.504950 [THz] = 517.192894 [cm-1] > ( -0.043991 0.000000 -0.033209 0.000000 -0.034763 0.000000 ) > ( -0.043991 0.000000 -0.033209 0.000000 0.034763 0.000000 ) > ( -0.058066 0.000000 0.050391 0.000000 -0.048838 0.000000 ) > ( -0.058066 0.000000 0.050391 0.000000 0.048838 0.000000 ) > ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) > ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) > ************************************************************************** > -- > Mayank kumar gupta > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100831/f7a38059/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Tue, 31 Aug 2010 04:08:06 -0700 (PDT) > From: Eyvaz Isaev > Subject: Re: [Pw_forum] Lo-TO splliting > To: PWSCF Forum > Message-ID: <780936.50848.qm at web65706.mail.ac4.yahoo.com> > Content-Type: text/plain; charset="us-ascii" > > Ooops, I missed something important: "You can (re)calculate the dynamical > matrix at the Gamma point (and then get new FC-file using q2r.x) to see the > difference" > > It should read ".... (re)calculate the dynamical matrix at the Gamma point > for metallic case ..." > > Bests. > Eyvaz. > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > ________________________________ > From: Eyvaz Isaev > To: PWSCF Forum > Sent: Tue, August 31, 2010 12:15:06 PM > Subject: Re: [Pw_forum] Lo-TO splliting > > > Hi, > > Have you got macroscopic dielectric constants and Born effective charges? If so, > go to PlotPhon suite to see the LO-TO splitting. You can (re)calculate the > dynamical matrix at the Gamma point (and then get new FC-file using q2r.x) to > see the difference. > > > Bests, > Eyvaz. > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > ________________________________ > From: mayank gupta > To: pw_forum at pwscf.org > Sent: Tue, August 31, 2010 8:42:52 AM > Subject: [Pw_forum] Lo-TO splliting > > Hi > > I want to calculate the LO-To splitting for silver oxide. i used the > method as given in ex06. I found that at q (0.0 0.0 0.0) there are no > spliiting at all. I used epsil=.true. and asr='crystal' option. > here i am posting my output > diagonalizing the dynamical matrix ... > > q = 0.0000 0.0000 0.0000 > ************************************************************************** > omega( 1) = 0.000000 [THz] = -0.000005 [cm-1] > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > ( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 ) > omega( 2) = 0.000000 [THz] = -0.000002 [cm-1] > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > ( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 ) > omega( 3) = 0.000000 [THz] = 0.000005 [cm-1] > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > ( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 ) > omega( 4) = 1.580364 [THz] = 52.715630 [cm-1] > ( -0.081385 0.000000 0.118886 0.000000 -0.037502 0.000000 ) > ( 0.448129 0.000000 -0.410628 0.000000 0.037502 0.000000 ) > ( -0.448129 0.000000 -0.118886 0.000000 0.329243 0.000000 ) > ( 0.081385 0.000000 0.410628 0.000000 -0.329243 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 5) = 1.580364 [THz] = 52.715630 [cm-1] > ( 0.489028 0.000000 -0.175616 0.000000 -0.313412 0.000000 ) > ( 0.100842 0.000000 0.212570 0.000000 0.313412 0.000000 ) > ( -0.100842 0.000000 0.175616 0.000000 0.276457 0.000000 ) > ( -0.489028 0.000000 -0.212570 0.000000 -0.276457 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 6) = 1.580364 [THz] = 52.715630 [cm-1] > ( -0.065026 0.000000 0.452797 0.000000 -0.387771 0.000000 ) > ( 0.197512 0.000000 0.190259 0.000000 0.387771 0.000000 ) > ( -0.197512 0.000000 -0.452797 0.000000 -0.255285 0.000000 ) > ( 0.065026 0.000000 -0.190259 0.000000 0.255285 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 7) = 1.774007 [THz] = 59.174910 [cm-1] > ( -0.122908 0.000000 0.398604 0.000000 -0.275696 0.000000 ) > ( 0.122908 0.000000 -0.398604 0.000000 -0.275696 0.000000 ) > ( 0.122908 0.000000 0.398604 0.000000 0.275696 0.000000 ) > ( -0.122908 0.000000 -0.398604 0.000000 0.275696 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 8) = 1.774007 [THz] = 59.174910 [cm-1] > ( -0.389307 0.000000 0.088212 0.000000 0.301095 0.000000 ) > ( 0.389307 0.000000 -0.088212 0.000000 0.301095 0.000000 ) > ( 0.389307 0.000000 0.088212 0.000000 -0.301095 0.000000 ) > ( -0.389307 0.000000 -0.088212 0.000000 -0.301095 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega( 9) = 3.607143 [THz] = 120.322128 [cm-1] > ( -0.293633 0.000000 -0.292230 0.000000 0.001967 0.000000 ) > ( 0.265922 0.000000 0.267325 0.000000 0.061289 0.000000 ) > ( -0.262712 0.000000 0.295726 0.000000 0.032888 0.000000 ) > ( 0.296844 0.000000 -0.263829 0.000000 0.030368 0.000000 ) > ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) > ( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 ) > omega(10) = 3.607143 [THz] = 120.322128 [cm-1] > ( 0.078075 0.000000 -0.269850 0.000000 -0.245149 0.000000 ) > ( 0.053639 0.000000 -0.294286 0.000000 0.242387 0.000000 ) > ( 0.009255 0.000000 0.262070 0.000000 -0.313969 0.000000 ) > ( -0.015181 0.000000 0.286506 0.000000 0.311207 0.000000 ) > ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) > ( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 ) > omega(11) = 3.607143 [THz] = 120.322128 [cm-1] > ( 0.257143 0.000000 -0.014859 0.000000 0.313587 0.000000 ) > ( 0.291284 0.000000 0.019282 0.000000 -0.309727 0.000000 ) > ( -0.298890 0.000000 -0.047998 0.000000 -0.242446 0.000000 ) > ( -0.264748 0.000000 -0.082140 0.000000 0.246306 0.000000 ) > ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) > ( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 ) > omega(12) = 7.073565 [THz] = 235.950289 [cm-1] > ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) > ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) > ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) > ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > omega(13) = 12.664538 [THz] = 422.446327 [cm-1] > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( -0.033712 0.000000 -0.206236 0.000000 0.675522 0.000000 ) > ( 0.033712 0.000000 0.206236 0.000000 -0.675522 0.000000 ) > omega(14) = 12.664538 [THz] = 422.446327 [cm-1] > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( -0.340664 0.000000 0.597175 0.000000 0.165316 0.000000 ) > ( 0.340664 0.000000 -0.597175 0.000000 -0.165316 0.000000 ) > omega(15) = 12.664538 [THz] = 422.446327 [cm-1] > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) > ( -0.618718 0.000000 -0.317566 0.000000 -0.127829 0.000000 ) > ( 0.618718 0.000000 0.317566 0.000000 0.127829 0.000000 ) > omega(16) = 15.504950 [THz] = 517.192894 [cm-1] > ( -0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) > ( 0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) > ( -0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 ) > ( 0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) > ( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 ) > omega(17) = 15.504950 [THz] = 517.192894 [cm-1] > ( 0.050391 0.000000 0.058066 0.000000 0.048838 0.000000 ) > ( 0.050391 0.000000 0.058066 0.000000 -0.048838 0.000000 ) > ( -0.033209 0.000000 0.043991 0.000000 -0.034763 0.000000 ) > ( -0.033209 0.000000 0.043991 0.000000 0.034763 0.000000 ) > ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) > ( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 ) > omega(18) = 15.504950 [THz] = 517.192894 [cm-1] > ( -0.043991 0.000000 -0.033209 0.000000 -0.034763 0.000000 ) > ( -0.043991 0.000000 -0.033209 0.000000 0.034763 0.000000 ) > ( -0.058066 0.000000 0.050391 0.000000 -0.048838 0.000000 ) > ( -0.058066 0.000000 0.050391 0.000000 0.048838 0.000000 ) > ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) > ( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 ) > ************************************************************************** > -- > Mayank kumar gupta > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100831/0c886ded/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 38, Issue 76 > **************************************** > -- Mayank kumar gupta Contact No- 9869834437 8097400037 8080458227 From fabris at democritos.it Tue Aug 31 15:09:54 2010 From: fabris at democritos.it (Stefano Fabris) Date: Tue, 31 Aug 2010 15:09:54 +0200 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> References: <5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280> <4C761610.8050108@sissa.it> <0ABE3C2DD7CE47028DACEC34CAB4EFDC@w2agzhp9280> Message-ID: <3DDC2D7C-4D4E-493E-A94D-98AC5D6A5A13@democritos.it> Hi Paul (and Trinh Vo), unfortunately I do not have a specific experience with Pr or Yb, but you are welcome to take as a starting point the parameters I used for the Ce PP. In attachment you may find some input files for pseudopotentials we have generated some years ago by using the Vanderbilt code (http://www.physics.rutgers.edu/~dhv/uspp/, version 734). I have tested the pseudo on the properties of CeO2-based materials only. In my experience, semicore states were very important while adding more projectors to the f channel made little difference. This may however be very element-dependent. In any case, as noted by Stefano de Gironcoli, the self-interaction error is a serious issue in rare-earth materials and the DFT+U approach is one way to cope with it. Finally, I could also find some material on Pr that was sent to me many years ago by Paolo Giannozzi. I do not think that it was ever used, so again, no guarantee, but maybe you can find it useful. You can refer to me if you have questions that are too specific for the forum, I will be happy to contribute as far as I can. Hope it helps. Yours sincerely, Stefano -------------- next part -------------- A non-text attachment was scrubbed... Name: Pr.tgz Type: application/octet-stream Size: 73034 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/77e7c627/attachment-0005.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Ce_ps.adat Type: application/octet-stream Size: 1372 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/77e7c627/attachment-0006.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Ce_ps_f1d1.adat Type: application/octet-stream Size: 1224 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/77e7c627/attachment-0007.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Ce_ae_f1d1.adat Type: application/octet-stream Size: 1450 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/77e7c627/attachment-0008.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Ce_ae_f2s2.adat Type: application/octet-stream Size: 1379 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/77e7c627/attachment-0009.obj -------------- next part -------------- On 27 Aug 2010, at 03:11, w2agz wrote: > Hi Stefano(s), > > Thanks for your feedback. I wouldn't be surprised that praseodymium > would > have similar issues as cerium. Ce is [Xe]4f 5d 6s2 and Pr [Xe]4f3 > 6s2, > and, as I mentioned below, Pr-1237 is the only lanthanide copper oxide > perovskite that doesn't superconduct. (The Ce copper oxides don't > form in > the same perovskite structure). > In any event, your comment that correlations in these materials are > very > cogent, and that employing a LDA+U framework is mandatory. > > You mentioned "...posting pseudos on the web"...is it possible for > QE users > to submit PPs they've found handy to the QE Wiki? I constructed a PP > favoring the Cu 3d9 4s2 configuration which I found very useful for > calculating ground state antiferromagnetic properties of CuO, both as > tenorite and tetragonal rocksalt. I generated it using the QE PP > code, and > could make it available (no guarantees, of course!). > > -Paul > > > > -------------------------------------------------- > From: "Stefano de Gironcoli" > Sent: Thursday, August 26, 2010 12:21 AM > To: "PWSCF Forum" > Cc: "Stefano Fabris" > Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s) > >> Dear Paul, >> I have no experience with Praseodymium but have been involved in >> some >> calculations with Cerium that shares with it the mixed valence >> nature. >> Stefano Fabris (here in cc) generated a couple of pseudopotentials >> that were successfully used in a number of studies. He can send you >> more info... and possibly post the pseudos on the web... >> Beware however that in order to obtain even qualitatively sensible >> results with Ce (and I guess also with Pr) DFT+U or a similarly >> self-interaction corrected scheme is mandatory. >> best regards, >> Stefano de Gironcoli >> >> >> w2agz wrote: >>> Ciao Tutti (especially Paolo, Mateo etc.), >>> >>> >>> >>> OK, I've been away for a while, busy with energy issues and trying >>> to >>> understand why Alex Mueller may have been on the right track wrt to >>> explaining why high temperature superconductivity manifests in the >>> copper >>> oxide perovskites. PW_FORUM is not the right place to "advertize" >>> one's >>> publications, but I owe much to the QE community and its creators >>> and >>> contributors. Contact me if you're interested in further info. >>> >>> >>> >>> The reason for this posting is as follows: >>> >>> (1) I'd like to investigate via QE-DFT the "properties" of >>> several Pr, >>> alkaline earth-oxide perovskites, and thus need to have an >>> appropiate Pr >>> pseudopotential, one that would be compatible with the PP library >>> of QE. >>> >>> (2) Browsing the QE, Vanderbilt, Opium, Haber and Martins sites >>> (US-PS, NC-PS), I could find "none" that were pregenerated. >>> >>> (3) Therefore, I may be "on my own," and would appreciate advice: >>> >>> a. Is the community aware of any suitable Pr PPs I could >>> obtain and >>> use? >>> >>> b. If not, I'd appreciate advice on how to generate my own, >>> using >>> either the "famous" ld1.x, or a suitable equivalent >>> >>> c. Does anyone know about or use the "Octopus" site >>> (http://www.tddft.org/programs/octopus) >>> >>> (4) Pr is a particular pernicious element ([Xe] 4f3-6s2) . >>> Simply >>> put, it can be either 3+ or 4+.or somewhere in between - the 4f >>> states >>> are known to hybidize extensively. Studies I did at IBM on the >>> Pr-1237 >>> system indicated its ground quantum state may be in some sort of >>> "heavy >>> fermion" configuration. Think about it. Why is not Pr-1237 >>> superconducting.or even metallic, even though its crystal >>> structure is >>> nearly identical to Y-1237? That's the most unsolved mystery of >>> 20th >>> century condensed matter physics.next to why the copper oxide >>> perovskites >>> are superconducting at all. >>> >>> >>> >>> Finally, I remind all of the wisdom of David Vanderbilt's remark, >>> something to the effect, "Pseudopotential generation is a black >>> art." >>> >>> >>> >>> Paolo, can you work your magic? >>> >>> >>> >>> Ciao, -Paul >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Fabris Theory at Elettra group CNR-IOM DEMOCRITOS Simulation Center and SISSA - Scuola Internazionale Superiore di Studi Avanzati email: fabris at democritos.it tel: +39 040 3758-735 fax: -776 www.democritos.it/~fabris --- From Trinh.Vo at jpl.nasa.gov Tue Aug 31 20:08:26 2010 From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C)) Date: Tue, 31 Aug 2010 11:08:26 -0700 Subject: [Pw_forum] Praseodymium Pseudopotential(s) In-Reply-To: <3DDC2D7C-4D4E-493E-A94D-98AC5D6A5A13@democritos.it> Message-ID: Hi Stefano, Thank you very much for sharing your data. After searching the literature, I also see DFT+U is a solution for the elements having f-electrons. One other solution that I think it might also work is to use hybrid functional. Best, Trinh On 8/31/10 6:09 AM, "Stefano Fabris" wrote: > Hi Paul (and Trinh Vo), > > unfortunately I do not have a specific experience with Pr or Yb, but > you are welcome to take as a starting point the parameters I used for > the Ce PP. In attachment you may find some input files for > pseudopotentials we have generated some years ago by using the > Vanderbilt code (http://www.physics.rutgers.edu/~dhv/uspp/, version > 734). I have tested the pseudo on the properties of CeO2-based > materials only. In my experience, semicore states were very important > while adding more projectors to the f channel made little difference. > This may however be very element-dependent. In any case, as noted by > Stefano de Gironcoli, the self-interaction error is a serious issue in > rare-earth materials and the DFT+U approach is one way to cope with it. > > Finally, I could also find some material on Pr that was sent to me > many years ago by Paolo Giannozzi. I do not think that it was ever > used, so again, no guarantee, but maybe you can find it useful. > > You can refer to me if you have questions that are too specific for > the forum, I will be happy to contribute as far as I can. Hope it helps. > > Yours sincerely, > Stefano > From Trinh.Vo at jpl.nasa.gov Tue Aug 31 20:38:13 2010 From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C)) Date: Tue, 31 Aug 2010 11:38:13 -0700 Subject: [Pw_forum] Generating pseudo potential In-Reply-To: Message-ID: Dear Lorenzo, Thanks a lot. Attached is my input file. The log derivative plot is still terrible. :-), so I still need to try different rcut values (and also the rlderiv). Following Stefano's advise, I think I should add semicore states. Trinh On 8/31/10 12:25 AM, "Lorenzo Paulatto" wrote: > On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C) > wrote: > The calculation is still finished, but I am not sure this warning > means > something would not be correct in the calculation results. Dear Vo > trinh, do not worry about those warning (as long as the calculation > eventually converges). > For example, it predicts the Ecut for wfc 4f of > 793Ry. I can > increase rcut for this wfc 4f to make this suggested Ecut > value > decrease, but it will become very soft. Well, being soft is a good > quality for a pseudopotential! Anyway, suggested values of cutoff are > actually suggested: only testing in a plane-wave calculation can give a real > estimate. As you are not specifying you're choice of rcut I cannot tell if > they are reasonable or not. > Thank you very much, you're welcome -- > Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 > 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take > note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 > 040 3787 511 www: > http://people.sissa.it/~paulatto/ ____________________________________________ > ___ Pw_forum mailing > list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: Yb.sr-pbe-rrkj.in Type: application/octet-stream Size: 653 bytes Desc: Yb.sr-pbe-rrkj.in Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/452fb997/attachment.obj From naromero at gmail.com Tue Aug 31 22:25:34 2010 From: naromero at gmail.com (Nichols A. Romero) Date: Tue, 31 Aug 2010 15:25:34 -0500 Subject: [Pw_forum] post-doc positions at ALCF Message-ID: Dear Colleagues, Please see attached advertisement for post-doc positions available at the Argonne Leadership Computing Facility. -- Nichols A. 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