From dchrobak at us.edu.pl Tue Mar 1 15:36:00 2005 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Tue, 01 Mar 2005 15:36:00 +0100 Subject: [Pw_forum] About stress calculation. Message-ID: <42247DD0.3020907@us.edu.pl> Dear users, I have a problem with stress calculation for Ni2MnGa (L21 structure). I am using pseudopotential from PWscf site. The tetragonal distorsions c/a=0.995 and c/a=1.005 (epsilon_xx=epsilon_yy=e, epsilon_zz=-2e where c/a=(1-2e)/(1+e)) were aplied to the regular cell with a0=10.9718 a.u.. The stress calculation performed for these cases gave me the folowing results: 1. c/a=0.995 total stress (ryd/bohr**3) (kbar) P= 0.00 0.00000328 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000328 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 -0.00000656 0.00 0.00 -0.97 2. c/a=1 total stress (ryd/bohr**3) (kbar) P= 0.00 -0.00000003 0.00000000 0.00000000 0.00 0.00 0.00 0.00000000 -0.00000003 0.00000000 0.00 0.00 0.00 0.00000000 0.00000000 -0.00000003 0.00 0.00 0.00 3. ca=1.005 total stress (ryd/bohr**3) (kbar) P= -0.22 0.00000093 0.00000000 0.00000000 0.14 0.00 0.00 0.00000000 0.00000093 0.00000000 0.00 0.14 0.00 0.00000000 0.00000000 -0.00000634 0.00 0.00 -0.93 So, my problems are: 1. The elastic constant c'=(c11-c2)/2 (sigma_xx=sigma_yy=2c'e) calctuated from stresses are different. 2. Sigma_ij should change sign if c/a changes from 0.995 to 1.005. Please, help me find what I am doig wrong. Best regards Dariusz Chrobak -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nmg_t+0.0.out Url: /pipermail/attachments/20050301/bf3fc850/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nmg_t+0.5.out Url: /pipermail/attachments/20050301/bf3fc850/attachment-0001.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nmg_t+0.0.in Url: /pipermail/attachments/20050301/bf3fc850/attachment-0002.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nmg_t+0.5.in Url: /pipermail/attachments/20050301/bf3fc850/attachment-0003.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nmg_t-0.5.in Url: /pipermail/attachments/20050301/bf3fc850/attachment-0004.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: nmg_t-0.5.out Url: /pipermail/attachments/20050301/bf3fc850/attachment-0005.txt From degironc at sissa.it Wed Mar 2 10:20:44 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 02 Mar 2005 10:20:44 +0100 Subject: [Pw_forum] About stress calculation. References: <42247DD0.3020907@us.edu.pl> Message-ID: <4225856C.6050708@sissa.it> stress calculation converge very slowly with cutoff. before taking seriously differences of small numbers you should check carefully convergence. stefano Dariusz Chrobak wrote: > Dear users, > > I have a problem with stress calculation for Ni2MnGa (L21 structure). > I am using pseudopotential from PWscf site. > The tetragonal distorsions c/a=0.995 and c/a=1.005 > (epsilon_xx=epsilon_yy=e, epsilon_zz=-2e where c/a=(1-2e)/(1+e)) were > aplied to the regular cell with a0=10.9718 a.u.. > > The stress calculation performed for these cases gave me the folowing > results: > > 1. c/a=0.995 > total stress (ryd/bohr**3) (kbar) > P= 0.00 > 0.00000328 0.00000000 0.00000000 0.48 0.00 0.00 > 0.00000000 0.00000328 0.00000000 0.00 0.48 0.00 > 0.00000000 0.00000000 -0.00000656 0.00 0.00 -0.97 > 2. c/a=1 > total stress (ryd/bohr**3) (kbar) > P= 0.00 > -0.00000003 0.00000000 0.00000000 0.00 0.00 0.00 > 0.00000000 -0.00000003 0.00000000 0.00 0.00 0.00 > 0.00000000 0.00000000 -0.00000003 0.00 0.00 0.00 > 3. ca=1.005 > total stress (ryd/bohr**3) (kbar) > P= -0.22 > 0.00000093 0.00000000 0.00000000 0.14 0.00 0.00 > 0.00000000 0.00000093 0.00000000 0.00 0.14 0.00 > 0.00000000 0.00000000 -0.00000634 0.00 0.00 -0.93 > > So, my problems are: > 1. The elastic constant c'=(c11-c2)/2 (sigma_xx=sigma_yy=2c'e) > calctuated from stresses are different. > 2. Sigma_ij should change sign if c/a changes from 0.995 to 1.005. > > Please, help me find what I am doig wrong. > > Best regards > Dariusz Chrobak > > > From leoant21 at hotmail.com Wed Mar 2 13:17:22 2005 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Wed, 02 Mar 2005 12:17:22 +0000 Subject: [Pw_forum] error in bands.x too Message-ID: Dear PWSCF-user: When I try too calculate band structure of MgB2 following example05 and try to use bands.x to get a .dat file, there was an error as follow: Reading file mgb.save...... ****************************************** from read_file:error# problem reading file /pwscf/tmp/mgb.save ****************************************** stopping................. Plz help me. zhb _________________________________________________________________ ??????????????? MSN Hotmail? http://www.hotmail.com From lsl0426 at yahoo.com Wed Mar 2 14:15:46 2005 From: lsl0426 at yahoo.com (Shihn Lun) Date: Wed, 2 Mar 2005 05:15:46 -0800 (PST) Subject: [Pw_forum] Wrong degeneracy Message-ID: <20050302131547.39407.qmail@web31110.mail.mud.yahoo.com> Hello all, I want to perform a phonon calculation of bcc Te, but always get wrong phonon frequency. My phonon frequency of N point (0.0 0.0 0.5). omega( 1) = 3.953933 [THz] omega( 2) = 3.953933 [THz] omega( 3) = 6.054814 [THz] But omega(1) and omega(2) should be different! Could you give me some suggestions? Thanks in advance. Shihn Lun. ------------------------------------------ Here is pw.x input &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home/sllee/work/Te_pwscf/', outdir='/home/sllee/work/Te_pwscf/vol22/' nstep = 100 prefix='te' / &system ibrav= 3, celldm(1) = 6.67362382, nat=1, ntyp=1, ecutwfc = 44, nbnd = 27, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons diagonalization='cg' conv_thr = 1.0e-10 mixing_beta = 0.7 / ATOMIC_SPECIES Te 127.60 Te.pz-bhs.UPF ATOMIC_POSITIONS Te 0.0 0.0 0.0 K_POINTS {automatic} 12 12 12 0 0 0 -------------------------------------------- Here is pw.x input fot nscf calculation &control calculation='phonon' restart_mode='from_scratch', pseudo_dir = '/home/sllee/work/Te_pwscf/', outdir='/home/sllee/work/Te_pwscf/vol22/' prefix='te' / &system ibrav=3, celldm(1) =6.472, nat=1, ntyp=1, ecutwfc = 44.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons / &phonon xqq(1)=0.0, xqq(2)=0.0, xqq(3)=0.5 / ATOMIC_SPECIES Te 127.60 Te.pz-bhs.UPF ATOMIC_POSITIONS {crystal} Te 0.0 0.0 0.0 K_POINTS {automatic} 12 12 12 0 0 0 -------------------------------------------- Here is ph.x input for phonon calculation phonons of te at 0.0 0.0 0.5 &inputph tr2_ph=1.0d-18, prefix='te', amass(1)=127.60 , outdir='/home/sllee/work/Te_pwscf/vol22/', fildyn='te.dyn', fildvscf='tedv', / 0.0,0.0,0.5 ---------------------------------------------- __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From baroni at sissa.it Wed Mar 2 14:33:47 2005 From: baroni at sissa.it (Stefano Baroni) Date: Wed, 2 Mar 2005 14:33:47 +0100 Subject: [Pw_forum] Wrong degeneracy In-Reply-To: <20050302131547.39407.qmail@web31110.mail.mud.yahoo.com> References: <20050302131547.39407.qmail@web31110.mail.mud.yahoo.com> Message-ID: <64339e98de61f0ca50d62a14e752c828@sissa.it> On Mar 2, 2005, at 2:15 PM, Shihn Lun wrote: > Hello all, > > I want to perform a phonon calculation of bcc Te, but > always get wrong phonon frequency. > > My phonon frequency of N point (0.0 0.0 0.5). > omega( 1) = 3.953933 [THz] > omega( 2) = 3.953933 [THz] > omega( 3) = 6.054814 [THz] > > But omega(1) and omega(2) should be different! I do not know whether the above frequencies are correct or wrong. What I know for sure is that there is NOTHING wrong in the degeneracy of the two transverse frequencies at the (0,0,1/2) point of a cubic lattice. What makes you think that they should be different? SB > > Could you give me some suggestions? > Thanks in advance. > > Shihn Lun. > > ------------------------------------------ > Here is pw.x input > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '/home/sllee/work/Te_pwscf/', > outdir='/home/sllee/work/Te_pwscf/vol22/' > nstep = 100 > prefix='te' > / > &system > ibrav= 3, celldm(1) = 6.67362382, nat=1, ntyp=1, > ecutwfc = 44, nbnd = 27, > occupations='smearing', > smearing='methfessel-paxton', degauss=0.02 > / > &electrons > diagonalization='cg' > conv_thr = 1.0e-10 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Te 127.60 Te.pz-bhs.UPF > ATOMIC_POSITIONS > Te 0.0 0.0 0.0 > K_POINTS {automatic} > 12 12 12 0 0 0 > -------------------------------------------- > Here is pw.x input fot nscf calculation > &control > calculation='phonon' > restart_mode='from_scratch', > pseudo_dir = '/home/sllee/work/Te_pwscf/', > outdir='/home/sllee/work/Te_pwscf/vol22/' > prefix='te' > / > &system > ibrav=3, celldm(1) =6.472, nat=1, ntyp=1, > ecutwfc = 44.0, > occupations='smearing', smearing='methfessel-paxton', > degauss=0.02 > / > &electrons > / > &phonon > xqq(1)=0.0, xqq(2)=0.0, xqq(3)=0.5 > / > ATOMIC_SPECIES > Te 127.60 Te.pz-bhs.UPF > ATOMIC_POSITIONS {crystal} > Te 0.0 0.0 0.0 > K_POINTS {automatic} > 12 12 12 0 0 0 > > -------------------------------------------- > Here is ph.x input for phonon calculation > > phonons of te at 0.0 0.0 0.5 > &inputph > tr2_ph=1.0d-18, > prefix='te', > amass(1)=127.60 , > outdir='/home/sllee/work/Te_pwscf/vol22/', > fildyn='te.dyn', > fildvscf='tedv', > / > 0.0,0.0,0.5 > ---------------------------------------------- > > > > > > __________________________________ > Celebrate Yahoo!'s 10th Birthday! > Yahoo! Netrospective: 100 Moments of the Web > http://birthday.yahoo.com/netrospective/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) 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 -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 2949 bytes Desc: not available Url : /pipermail/attachments/20050302/6e320f61/attachment.bin From swblelia at sw.ehu.es Wed Mar 2 15:06:04 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Wed, 02 Mar 2005 15:06:04 +0100 Subject: [Pw_forum] pseudopotential Message-ID: <4225C84C.5070204@sw.ehu.es> Hello: Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is Ultrasoft? thanks From Giovanni.Cantele at na.infn.it Wed Mar 2 15:08:46 2005 From: Giovanni.Cantele at na.infn.it (Giovanni Cantele) Date: Wed, 02 Mar 2005 15:08:46 +0100 Subject: [Pw_forum] pseudopotential In-Reply-To: <4225C84C.5070204@sw.ehu.es> References: <4225C84C.5070204@sw.ehu.es> Message-ID: <4225C8EE.9060903@na.infn.it> Aritz Leonardo wrote: > Hello: > > Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is Ultrasoft? > > thanks > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum If you go inside the file http://www.pwscf.org/pseudo/1.3/UPF/Mg.pz-n-vbc.UPF you find in the header: NC Norm - Conserving pseudopotential So, it isn't an ultrasoft pseudopotential. Instead this line, for ultrasoft pseudo (see, for example http://www.pwscf.org/pseudo/1.3/UPF/Mg.pw91-np-van.UPF) is US Ultrasoft pseudopotential Giovanni -- Dr. Giovanni Cantele INFM-Coherentia and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. G Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: Giovanni.Cantele at na.infn.it Web: http://people.na.infn.it/~cantele From baroni at sissa.it Wed Mar 2 15:10:44 2005 From: baroni at sissa.it (Stefano Baroni) Date: Wed, 2 Mar 2005 15:10:44 +0100 Subject: [Pw_forum] pseudopotential In-Reply-To: <4225C84C.5070204@sw.ehu.es> References: <4225C84C.5070204@sw.ehu.es> Message-ID: <4cb805eb7941867648e19c1a76e6ad67@sissa.it> The header section of the PP file reads: 0 Version Number Mg Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 2.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 171 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 0.00 the third line of the header states that it is "norm conserving" (i.e. NOT ultrasoft) the "details" section of the web page of the PP reads: Used in the following papers: Surface oscillatory thermal expansion: Mg (10-10), Ismail, E.W. Plummer, M. Lazzeri, and S. de Gironcoli, Phys. Rev. B 63}, 233401 (2001) First principles thermoelasticity of MgSiO$_3$-perovskite: consequences for the inferred properties of the lower mantle, B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Geophys. Res. Lett. 28, 2699 (2001). High pressure lattice dynamics and thermoelasticity of MgO, B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Phys. Rev. B 61, 8793 (2000). Ab initio lattice dynamics of MgSiO_3 perovskite at high pressure, B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Phys. Rev. B 62, 14750 (2000). Effects of short-range-order on the optical properties of the Zn_xMg_(1-x)S_ySe_(1-y) quaternary alloy, A.M. Saitta, S. de Gironcoli, and S. Baroni, Appl. Phys. Lett. 75, 2746 (1999). First-Principles Determination of Elastic Anisotropy and Wave Velocities of MgO at Lower Mantle Conditions, B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Science 286, 1705 (1999). Structural and Electronic Properties of a Wide-Gap Quaternary Solid Solution: (Zn,Mg)(S,Se), A.M. Saitta, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. 80, 4939 (1998). If the PP header is not enough, just take a look at one of the above papers. It should not be difficult to find out that the PP is indeed meant to be norm-conserving Hope this helps Stefano B. On Mar 2, 2005, at 3:06 PM, Aritz Leonardo wrote: > Hello: > > Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is > Ultrasoft? > > thanks > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) 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 -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 3042 bytes Desc: not available Url : /pipermail/attachments/20050302/5e855594/attachment.bin From degironc at sissa.it Wed Mar 2 15:06:59 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 02 Mar 2005 15:06:59 +0100 Subject: [Pw_forum] pseudopotential References: <4225C84C.5070204@sw.ehu.es> Message-ID: <4225C883.90804@sissa.it> Aritz Leonardo wrote: > Hello: > > Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is Ultrasoft? it is not stefano > > thanks > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From bth20 at cam.ac.uk Wed Mar 2 15:49:03 2005 From: bth20 at cam.ac.uk (B.T. Hope) Date: 02 Mar 2005 14:49:03 +0000 Subject: [Pw_forum] rhoup > 1 issue In-Reply-To: <20050302131547.39407.qmail@web31110.mail.mud.yahoo.com> References: <20050302131547.39407.qmail@web31110.mail.mud.yahoo.com> Message-ID: Hi A relax calculation on a cobalt nano-wire with spin turned on is not converging in one of the scf calculation steps. Reducing the mixing beta and increasing the convergence threshold have no effect. In the output it tells me that a very large number of points have rhoup AND rhodown less than zero. Is this the soucre of the problem? Indeed does this matter? I am using vanderbilt ultrasoft pseudopotentials. Thanks Ben From bungaro at physics.rutgers.edu Wed Mar 2 15:51:13 2005 From: bungaro at physics.rutgers.edu (CLAUDIA BUNGARO) Date: Wed, 2 Mar 2005 09:51:13 -0500 (EST) Subject: [Pw_forum] About stress calculation. In-Reply-To: <42247DD0.3020907@us.edu.pl> References: <42247DD0.3020907@us.edu.pl> Message-ID: Dear Dariusz, for Ni2MnGa the shear elastic constants are also sensitive upon the BZ sampling. A denser k-point mesh is needed to obtain converged values at a level of a few GPa (for details see Bungaro et al. PRB 68, 134104 (2003) section III.D). Best, Claudia __________________________________________________ Dr. Claudia Bungaro Dept. of Physics and Astronomy, Rutgers University 136 Frelinghuysen Road, Piscataway, NJ 08854-8019 tel: +1 732 445 4197 fax: +1 732 445 4343 email: bungaro at physics.rutgers.edu __________________________________________________ On Tue, 1 Mar 2005, Dariusz Chrobak wrote: > Dear users, > > I have a problem with stress calculation for Ni2MnGa (L21 structure). I > am using pseudopotential from PWscf site. > The tetragonal distorsions c/a=0.995 and c/a=1.005 > (epsilon_xx=epsilon_yy=e, epsilon_zz=-2e where c/a=(1-2e)/(1+e)) were > aplied to the regular cell with a0=10.9718 a.u.. > > The stress calculation performed for these cases gave me the folowing > results: > > 1. c/a=0.995 > total stress (ryd/bohr**3) (kbar) > P= 0.00 > 0.00000328 0.00000000 0.00000000 0.48 0.00 0.00 > 0.00000000 0.00000328 0.00000000 0.00 0.48 0.00 > 0.00000000 0.00000000 -0.00000656 0.00 0.00 -0.97 > 2. c/a=1 > total stress (ryd/bohr**3) (kbar) > P= 0.00 > -0.00000003 0.00000000 0.00000000 0.00 0.00 0.00 > 0.00000000 -0.00000003 0.00000000 0.00 0.00 0.00 > 0.00000000 0.00000000 -0.00000003 0.00 0.00 0.00 > 3. ca=1.005 > total stress (ryd/bohr**3) (kbar) P= > -0.22 > 0.00000093 0.00000000 0.00000000 0.14 0.00 0.00 > 0.00000000 0.00000093 0.00000000 0.00 0.14 0.00 > 0.00000000 0.00000000 -0.00000634 0.00 0.00 -0.93 > > So, my problems are: > 1. The elastic constant c'=(c11-c2)/2 (sigma_xx=sigma_yy=2c'e) > calctuated from stresses are different. > 2. Sigma_ij should change sign if c/a changes from 0.995 to 1.005. > > Please, help me find what I am doig wrong. > > Best regards > Dariusz Chrobak > From swblelia at sw.ehu.es Wed Mar 2 16:16:33 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Wed, 02 Mar 2005 16:16:33 +0100 Subject: [Pw_forum] Phonon DOS Calculation Message-ID: <4225D8D1.8060308@sw.ehu.es> Hello: I would like to know if it is possible to calculate Phonon density of states with PWscf.And if so, what to do. Thanks From eyvaz_isaev at yahoo.com Wed Mar 2 16:25:51 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 2 Mar 2005 07:25:51 -0800 (PST) Subject: [Pw_forum] Phonon DOS Calculation In-Reply-To: <4225D8D1.8060308@sw.ehu.es> Message-ID: <20050302152551.83286.qmail@web60306.mail.yahoo.com> Hi, It is so simple. Just add dos=.true. nk1=N1,nk2=N2, nk3=N3 fldos='name_of_DOS_file' in addition to those you used for frequency calculation for a given set of q-points in your matdyn files. See /pwtools/matdyn.f90 file for more complete information. Sure, force constants will be calculated before. Bests, Eyvaz. --- Aritz Leonardo wrote: > Hello: > > I would like to know if it is possible to calculate > Phonon density of > states with PWscf.And if so, what to do. > > Thanks > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From giannozz at nest.sns.it Wed Mar 2 19:42:46 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 2 Mar 2005 19:42:46 +0100 Subject: [Pw_forum] pseudopotential In-Reply-To: <4225C84C.5070204@sw.ehu.es> References: <4225C84C.5070204@sw.ehu.es> Message-ID: <200503021942.46142.giannozz@nest.sns.it> On Wednesday 02 March 2005 15:06, Aritz Leonardo wrote: > Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is Ultrasoft? you can have an idea of what a PP is from its filename, if you know the (undocumented) logic: --------------------------------------------------------------------- Name of UPF PP files: "atomic symbol"."description".UPF Table of description fields and their meaning (fields are separated by a dash): field 1 (optional) starNl = one core-hole in Nl state starhNl= half core-hole in Nl state Nl = 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 6s 6p field 2 One among the following pz = Perdew-Zunger (LDA) exch-corr vwn = Vosko-Wilk-Nusair (LDA) exch-corr pbe = Perdew-Burke-Erzerhof (PBE) exch-corr blyp = Becke-Lee-Yang-Parr (BLYP) exch-corr pw91 = Perdew-Wang 91 gradient-corrected functional field 3 (optional) Any meaningful combination (i.e. sp) of: s = semicore state s in valence p = semicore state p in valence d = semicore state d in valence f = valence f state in core n = nonlinear core-correction field 4 One among the following mt = Martins-Troullier bhs = Bachelet-Hamann-Schlueter and derived vbc = Von Barth-Car (direct fit) van = Vanderbilt ultrasoft rrkj = Rabe Rappe Kaxiras Joannopoulos (norm-conserving) rrkjus= Rabe Rappe Kaxiras Joannopoulos (ultrasoft) --------------------------------------------------------------------- Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From lsl0426 at yahoo.com Thu Mar 3 03:43:54 2005 From: lsl0426 at yahoo.com (Shihn Lun) Date: Wed, 2 Mar 2005 18:43:54 -0800 (PST) Subject: [Pw_forum] Wrong degeneracy In-Reply-To: <64339e98de61f0ca50d62a14e752c828@sissa.it> Message-ID: <20050303024354.49197.qmail@web31105.mail.mud.yahoo.com> Hello Baroni, I want to check my phonon calculation with PRL.v77.p1151.(http://prola.aps.org/abstract/PRL/v77/i6/p1151_1) Thanks for your reply. Shihn Lun -- --- Stefano Baroni wrote: > > On Mar 2, 2005, at 2:15 PM, Shihn Lun wrote: > > > Hello all, > > > > I want to perform a phonon calculation of bcc Te, > but > > always get wrong phonon frequency. > > > > My phonon frequency of N point (0.0 0.0 0.5). > > omega( 1) = 3.953933 [THz] > > omega( 2) = 3.953933 [THz] > > omega( 3) = 6.054814 [THz] > > > > But omega(1) and omega(2) should be different! > > I do not know whether the above frequencies are > correct or wrong. What > I know for sure is that there is NOTHING wrong in > the degeneracy of the > two transverse frequencies at the (0,0,1/2) point of > a cubic lattice. > What makes you think that they should be different? > > SB > > > > > Could you give me some suggestions? > > Thanks in advance. > > > > Shihn Lun. > > > > ------------------------------------------ > > Here is pw.x input > > &control > > calculation='scf' > > restart_mode='from_scratch', > > pseudo_dir = '/home/sllee/work/Te_pwscf/', > > outdir='/home/sllee/work/Te_pwscf/vol22/' > > nstep = 100 > > prefix='te' > > / > > &system > > ibrav= 3, celldm(1) = 6.67362382, nat=1, > ntyp=1, > > ecutwfc = 44, nbnd = 27, > > occupations='smearing', > > smearing='methfessel-paxton', degauss=0.02 > > / > > &electrons > > diagonalization='cg' > > conv_thr = 1.0e-10 > > mixing_beta = 0.7 > > / > > ATOMIC_SPECIES > > Te 127.60 Te.pz-bhs.UPF > > ATOMIC_POSITIONS > > Te 0.0 0.0 0.0 > > K_POINTS {automatic} > > 12 12 12 0 0 0 > > -------------------------------------------- > > Here is pw.x input fot nscf calculation > > &control > > calculation='phonon' > > restart_mode='from_scratch', > > pseudo_dir = '/home/sllee/work/Te_pwscf/', > > outdir='/home/sllee/work/Te_pwscf/vol22/' > > prefix='te' > > / > > &system > > ibrav=3, celldm(1) =6.472, nat=1, ntyp=1, > > ecutwfc = 44.0, > > occupations='smearing', > smearing='methfessel-paxton', > > degauss=0.02 > > / > > &electrons > > / > > &phonon > > xqq(1)=0.0, xqq(2)=0.0, xqq(3)=0.5 > > / > > ATOMIC_SPECIES > > Te 127.60 Te.pz-bhs.UPF > > ATOMIC_POSITIONS {crystal} > > Te 0.0 0.0 0.0 > > K_POINTS {automatic} > > 12 12 12 0 0 0 > > > > -------------------------------------------- > > Here is ph.x input for phonon calculation > > > > phonons of te at 0.0 0.0 0.5 > > &inputph > > tr2_ph=1.0d-18, > > prefix='te', > > amass(1)=127.60 , > > outdir='/home/sllee/work/Te_pwscf/vol22/', > > fildyn='te.dyn', > > fildvscf='tedv', > > / > > 0.0,0.0,0.5 > > ---------------------------------------------- > > > > > > > > > > > > __________________________________ > > Celebrate Yahoo!'s 10th Birthday! > > Yahoo! Netrospective: 100 Moments of the Web > > http://birthday.yahoo.com/netrospective/ > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni --- SISSA & DEMOCRITOS National > Simulation Center > via Beirut 2-4 34014 Trieste Grignano / [+39] 040 > 3787 406 (tel) -528 > (fax) > > Please, if possible, don't send me MS Word or > PowerPoint attachments > Why? See: > http://www.gnu.org/philosophy/no-word-attachments.html > __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From degironc at sissa.it Thu Mar 3 09:15:45 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Thu, 03 Mar 2005 09:15:45 +0100 Subject: [Pw_forum] Wrong degeneracy References: <20050303024354.49197.qmail@web31105.mail.mud.yahoo.com> Message-ID: <4226C7B1.8000704@sissa.it> Shihn Lun wrote: >Hello Baroni, > >I want to check my phonon calculation with >PRL.v77.p1151.(http://prola.aps.org/abstract/PRL/v77/i6/p1151_1) > >Thanks for your reply. > >Shihn Lun > > If you read carefully the figure caption of PRL 77, 1151 (1996) it is said that "directions of propagation and polarizations are espressed in terms of the reciprocal lattice vectors" The N point in a BCC Bravais lattice --- corresponding to (0.5,0.0, 0.0) in that figure --- IS NOT the (0.0 0.0 0.5) point (in cartesian coordinates in unit of 2pi/alat) you are computing with ph.x ! It would rather be (0.5,0.5,0.0) best regards, stefano de Gironcoli From lsl0426 at yahoo.com Thu Mar 3 13:14:30 2005 From: lsl0426 at yahoo.com (Shihn Lun) Date: Thu, 3 Mar 2005 04:14:30 -0800 (PST) Subject: [Pw_forum] Wrong degeneracy In-Reply-To: <4226C7B1.8000704@sissa.it> Message-ID: <20050303121430.39307.qmail@web31110.mail.mud.yahoo.com> Hi Gironcoli, Thanks for your reply, I am a newbie. And I dont understand why the N point is (0.5 0.5 0.0) in pwscf? Could you give me some hint? Thanks in advance, Shihn Lun -- --- Stefano de Gironcoli wrote: > Shihn Lun wrote: > > >Hello Baroni, > > > >I want to check my phonon calculation with > >PRL.v77.p1151.(http://prola.aps.org/abstract/PRL/v77/i6/p1151_1) > > > >Thanks for your reply. > > > >Shihn Lun > > > > > If you read carefully the figure caption of PRL 77, > 1151 (1996) it is > said that > "directions of propagation and polarizations are > espressed in terms of the > reciprocal lattice vectors" > > The N point in a BCC Bravais lattice --- > corresponding to (0.5,0.0, 0.0) > in that figure --- > IS NOT the (0.0 0.0 0.5) point (in cartesian > coordinates in unit of > 2pi/alat) you are > computing with ph.x ! > It would rather be (0.5,0.5,0.0) > > best regards, > > stefano de Gironcoli > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From degironc at sissa.it Thu Mar 3 14:25:43 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Thu, 03 Mar 2005 14:25:43 +0100 Subject: [Pw_forum] Wrong degeneracy References: <20050303121430.39307.qmail@web31110.mail.mud.yahoo.com> Message-ID: <42271057.2030204@sissa.it> in pwscf the q-point to be used for a phonon calculation i s specified in cartesian coordinates in units of 2pi/celldm(1). Look in any book about solid state theory displaying the BZ of a BCC Bravais lattice in order to figure out why N point coordinates are (0.5,0.5,0.0). best regards, stefano Shihn Lun wrote: >Hi Gironcoli, > >Thanks for your reply, I am a newbie. >And I dont understand why the N point is (0.5 0.5 0.0) >in pwscf? Could you give me some hint? > >Thanks in advance, > > >Shihn Lun > > > From baroni at sissa.it Thu Mar 3 14:32:10 2005 From: baroni at sissa.it (Stefano Baroni) Date: Thu, 3 Mar 2005 14:32:10 +0100 Subject: [Pw_forum] Wrong degeneracy In-Reply-To: <20050303121430.39307.qmail@web31110.mail.mud.yahoo.com> References: <20050303121430.39307.qmail@web31110.mail.mud.yahoo.com> Message-ID: <60fc2b06821bc60e155582359fe04dde@sissa.it> On Mar 3, 2005, at 1:14 PM, Shihn Lun wrote: > Hi Gironcoli, > > Thanks for your reply, I am a newbie. > And I dont understand why the N point is (0.5 0.5 0.0) > in pwscf? Could you give me some hint? A basis for the reciprocal lattice of the BCC lattice is, e.g., {(110), (101), (011)}, in units of two pi over a. The N point is not (1/2,1/2,0) "in PWSCF", but it is so "in cartesian coordinates" (which are in fact used by PWSCF/PHONON to represent vectors in the Brilouin zone). The rationale is: N = (1/2,0,0) [in the base {G1,G2,G3}] = 1/2*G1 + 0*G2 + 0*G3 = 1/2 (110) = (1/2,1/2,0) [in Cartesian coordinates]. Hope this clarifies the matter. Stefano B > > Thanks in advance, > > > Shihn Lun > -- > > --- Stefano de Gironcoli wrote: > >> Shihn Lun wrote: >> >>> Hello Baroni, >>> >>> I want to check my phonon calculation with >> >> PRL.v77.p1151.(http://prola.aps.org/abstract/PRL/v77/i6/p1151_1) >>> >>> Thanks for your reply. >>> >>> Shihn Lun >>> >>> >> If you read carefully the figure caption of PRL 77, >> 1151 (1996) it is >> said that >> "directions of propagation and polarizations are >> espressed in terms of the >> reciprocal lattice vectors" >> >> The N point in a BCC Bravais lattice --- >> corresponding to (0.5,0.0, 0.0) >> in that figure --- >> IS NOT the (0.0 0.0 0.5) point (in cartesian >> coordinates in unit of >> 2pi/alat) you are >> computing with ph.x ! >> It would rather be (0.5,0.5,0.0) >> >> best regards, >> >> stefano de Gironcoli >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) 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 -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 2283 bytes Desc: not available Url : /pipermail/attachments/20050303/9f7ac771/attachment.bin From dchrobak at us.edu.pl Thu Mar 3 18:50:50 2005 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Thu, 03 Mar 2005 18:50:50 +0100 Subject: [Pw_forum] About stress calculation. In-Reply-To: References: <42247DD0.3020907@us.edu.pl> Message-ID: <42274E7A.5050001@us.edu.pl> Uz.ytkownik CLAUDIA BUNGARO napisa?: >Dear Dariusz, >for Ni2MnGa the shear elastic constants are also sensitive >upon the BZ sampling. A denser k-point mesh is needed to obtain >converged values at a level of a few GPa (for details see Bungaro et al. >PRB 68, 134104 (2003) section III.D). > >Best, >Claudia > >__________________________________________________ >Dr. Claudia Bungaro >Dept. of Physics and Astronomy, Rutgers University >136 Frelinghuysen Road, Piscataway, NJ 08854-8019 > >tel: +1 732 445 4197 fax: +1 732 445 4343 >email: bungaro at physics.rutgers.edu >__________________________________________________ > > >On Tue, 1 Mar 2005, Dariusz Chrobak wrote: > > > >>Dear users, >> >>I have a problem with stress calculation for Ni2MnGa (L21 structure). I >>am using pseudopotential from PWscf site. >>The tetragonal distorsions c/a=0.995 and c/a=1.005 >>(epsilon_xx=epsilon_yy=e, epsilon_zz=-2e where c/a=(1-2e)/(1+e)) were >>aplied to the regular cell with a0=10.9718 a.u.. >> >>The stress calculation performed for these cases gave me the folowing >>results: >> >>1. c/a=0.995 >> total stress (ryd/bohr**3) (kbar) >>P= 0.00 >> 0.00000328 0.00000000 0.00000000 0.48 0.00 0.00 >> 0.00000000 0.00000328 0.00000000 0.00 0.48 0.00 >> 0.00000000 0.00000000 -0.00000656 0.00 0.00 -0.97 >>2. c/a=1 >> total stress (ryd/bohr**3) (kbar) >>P= 0.00 >> -0.00000003 0.00000000 0.00000000 0.00 0.00 0.00 >> 0.00000000 -0.00000003 0.00000000 0.00 0.00 0.00 >> 0.00000000 0.00000000 -0.00000003 0.00 0.00 0.00 >>3. ca=1.005 >> total stress (ryd/bohr**3) (kbar) P= >>-0.22 >> 0.00000093 0.00000000 0.00000000 0.14 0.00 0.00 >> 0.00000000 0.00000093 0.00000000 0.00 0.14 0.00 >> 0.00000000 0.00000000 -0.00000634 0.00 0.00 -0.93 >> >>So, my problems are: >>1. The elastic constant c'=(c11-c2)/2 (sigma_xx=sigma_yy=2c'e) >>calctuated from stresses are different. >>2. Sigma_ij should change sign if c/a changes from 0.995 to 1.005. >> >>Please, help me find what I am doig wrong. >> >>Best regards >>Dariusz Chrobak >> >> >> >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > > > Dear Claudia and Stefano, Thank you for reply. Best regards, Dariusz From sunsr at ihep.ac.cn Fri Mar 4 03:23:36 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Fri, 4 Mar 2005 10:23:36 +0800 Subject: [Pw_forum] question about the warning of symmetry operation not allowed Message-ID: <200503040203.j2422vt7000362@mail.ihep.ac.cn> Dear all: When I calculate the Ge with zincblende structure, I find a series of warnings in the output file. the input file for the pw.x is as follows: &control calculation='scf', restart_mode='from_scratch', prefix='Ge-G' pseudo_dir = '/home/wien2k/pw/pseudo/', outdir='/biology/wien2k/pwwork/Ge/temp/' / &system ibrav = 2, celldm(1) =10.692, nat= 2, ntyp= 1, ecutwfc = 80.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ge 72.61 Ge.pw91-n-van.UPF ATOMIC_POSITIONS Ge 0.00 0.00 0.00 Ge 0.25 0.25 0.25 K_POINTS automatic 8 8 8 1 1 1 ------------------------------------------------- while the output file is as follows: Program PWSCF v.2.0.4 starts ... Today is 3Mar2005 at 16: 5:46 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8 warning:symmetry operation # 5 not allowed fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 7 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 9 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 10 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 11 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 12 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 13 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 14 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 15 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 16 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 25 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 26 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 27 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 28 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 41 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 42 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 43 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 44 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 45 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 46 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 47 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 48 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates bravais-lattice index = 2 lattice parameter (a_0) = 10.6920 a.u. unit-cell volume = 305.5743 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC (1422) iswitch = 0 celldm(1)= 10.692000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PSEUDO 1 is Ge (US) zval = 14.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 873 points The pseudopotential has 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential Ge 14.00 72.61000 Ge( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 60 cart. coord. in units 2pi/a_0 k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375 k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375 k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375 k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375 k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375 k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375 k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375 k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375 k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750 k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750 k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750 k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750 k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750 k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750 k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375 k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750 k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750 k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750 k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750 k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750 k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375 k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750 k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750 k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750 k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750 k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375 k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750 k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750 k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375 k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750 k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375 k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375 k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375 k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375 k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375 k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375 k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750 k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750 k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750 k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750 k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375 k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750 k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750 k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750 k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375 k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750 k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375 k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375 k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375 k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375 k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375 k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750 k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750 k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375 k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375 G cutoff = 926.6338 ( 29603 G-vectors) FFT grid: ( 45, 45, 45) nbndx = 56 nbnd = 14 natomwfc = 18 npwx = 3711 nelec = 28.00 nkb = 36 ngl = 311 warning: negative or imaginary core charge -0.000004 0.000000 Initial potential from superposition of free atoms Starting wfc are atomic total cpu time spent up to now is 41.67 secs iteration # 1 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.00E-02, avg # of iterations = 1.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization (with overlap) ethr = 9.45E-04, avg # of iterations = 1.8 total energy = -419.59403704 ryd estimated scf accuracy < 0.02999267 ryd total cpu time spent up to now is 214.80 secs iteration # 2 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.07E-04, avg # of iterations = 1.6 total energy = -419.59511696 ryd estimated scf accuracy < 0.00248893 ryd total cpu time spent up to now is 296.79 secs iteration # 3 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 8.89E-06, avg # of iterations = 2.9 total energy = -419.59548667 ryd estimated scf accuracy < 0.00011157 ryd total cpu time spent up to now is 389.50 secs iteration # 4 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 3.98E-07, avg # of iterations = 2.7 total energy = -419.59550876 ryd estimated scf accuracy < 0.00000901 ryd total cpu time spent up to now is 483.02 secs iteration # 5 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 3.22E-08, avg # of iterations = 3.1 total energy = -419.59551151 ryd estimated scf accuracy < 0.00000115 ryd total cpu time spent up to now is 604.73 secs iteration # 6 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 4.09E-09, avg # of iterations = 2.2 total energy = -419.59551173 ryd estimated scf accuracy < 0.00000051 ryd total cpu time spent up to now is 707.48 secs iteration # 7 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.82E-09, avg # of iterations = 3.3 total energy = -419.59551193 ryd estimated scf accuracy < 0.00000005 ryd total cpu time spent up to now is 819.04 secs iteration # 8 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.80E-10, avg # of iterations = 2.9 total energy = -419.59551194 ryd estimated scf accuracy < 0.00000001 ryd total cpu time spent up to now is 927.55 secs iteration # 9 ecut= 80.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 4.62E-11, avg # of iterations = 3.1 k =-0.0625 0.0625 0.0625 ( 3707 PWs) bands (ev): -16.5356 -16.5356 -16.5324 -16.4936 -16.4936 -16.2912 -16.2912 -16.2876 -16.2699 -16.2699 -4.3936 7.1827 8.2453 8.2453 k =-0.1875 0.1875-0.0625 ( 3696 PWs) bands (ev): -16.5466 -16.5410 -16.5302 -16.4838 -16.4773 -16.3093 -16.3023 -16.2824 -16.2684 -16.2561 -4.1413 5.4360 7.3292 8.0811 k =-0.3125 0.3125-0.1875 ( 3695 PWs) bands (ev): -16.5557 -16.5519 -16.5213 -16.4688 -16.4596 -16.3232 -16.3136 -16.2945 -16.2554 -16.2472 -3.5366 3.2251 6.7260 7.5367 k =-0.4375 0.4375-0.3125 ( 3703 PWs) bands (ev): -16.5590 -16.5589 -16.5128 -16.4585 -16.4515 -16.3274 -16.3190 -16.3083 -16.2463 -16.2440 -2.7163 1.4096 6.4396 7.0729 k = 0.4375-0.4375 0.5625 ( 3698 PWs) bands (ev): -16.5617 -16.5580 -16.5108 -16.4532 -16.4526 -16.3259 -16.3231 -16.3108 -16.2457 -16.2422 -2.3344 0.7727 6.4601 6.8408 k = 0.3125-0.3125 0.4375 ( 3694 PWs) bands (ev): -16.5602 -16.5545 -16.5166 -16.4607 -16.4527 -16.3310 -16.3152 -16.3022 -16.2507 -16.2434 -2.9920 1.9370 6.7642 6.8897 k = 0.1875-0.1875 0.3125 ( 3691 PWs) bands (ev): -16.5533 -16.5478 -16.5259 -16.4738 -16.4635 -16.3249 -16.3038 -16.2910 -16.2593 -16.2501 -3.7727 3.9444 7.2240 7.2960 k = 0.0625-0.0625 0.1875 ( 3697 PWs) bands (ev): -16.5414 -16.5379 -16.5333 -16.4899 -16.4819 -16.3091 -16.2888 -16.2840 -16.2719 -16.2608 -4.2667 6.2044 7.7754 7.8583 k =-0.0625 0.3125 0.0625 ( 3684 PWs) bands (ev): -16.5470 -16.5424 -16.5357 -16.4820 -16.4634 -16.3324 -16.2900 -16.2771 -16.2706 -16.2554 -4.0140 5.1278 7.1687 7.1713 k =-0.1875 0.4375-0.0625 ( 3685 PWs) bands (ev): -16.5577 -16.5517 -16.5258 -16.4681 -16.4429 -16.3535 -16.3042 -16.2827 -16.2583 -16.2460 -3.5214 3.6058 6.1067 6.8945 k =-0.3125 0.5625-0.1875 ( 3695 PWs) bands (ev): -16.5690 -16.5591 -16.5075 -16.4532 -16.4317 -16.3611 -16.3197 -16.3036 -16.2458 -16.2347 -2.7408 1.8604 5.4794 6.4857 k = 0.5625-0.3125 0.6875 ( 3690 PWs) bands (ev): -16.5740 -16.5629 -16.4947 -16.4422 -16.4351 -16.3515 -16.3350 -16.3182 -16.2396 -16.2294 -2.0764 0.7662 5.1485 6.3959 k = 0.4375-0.1875 0.5625 ( 3691 PWs) bands (ev): -16.5708 -16.5636 -16.4966 -16.4520 -16.4333 -16.3508 -16.3239 -16.3206 -16.2391 -16.2334 -2.4703 1.3833 5.1221 6.6805 k = 0.3125-0.0625 0.4375 ( 3691 PWs) bands (ev): -16.5616 -16.5583 -16.5125 -16.4652 -16.4428 -16.3463 -16.3145 -16.2968 -16.2502 -16.2408 -3.2916 2.9935 5.5393 7.2067 k = 0.1875 0.0625 0.3125 ( 3689 PWs) bands (ev): -16.5523 -16.5458 -16.5282 -16.4777 -16.4628 -16.3288 -16.3015 -16.2811 -16.2661 -16.2503 -3.8920 4.5310 6.7066 7.6008 k =-0.0625 0.5625 0.0625 ( 3678 PWs) bands (ev): -16.5577 -16.5546 -16.5320 -16.4545 -16.4165 -16.3861 -16.3136 -16.2712 -16.2528 -16.2483 -3.1414 2.9594 5.9667 6.0960 k =-0.1875 0.6875-0.0625 ( 3687 PWs) bands (ev): -16.5683 -16.5630 -16.5116 -16.4364 -16.4070 -16.3958 -16.3321 -16.2933 -16.2405 -16.2350 -2.4371 1.7385 5.1784 5.7401 k = 0.6875-0.1875 0.8125 ( 3689 PWs) bands (ev): -16.5806 -16.5672 -16.4863 -16.4196 -16.4075 -16.3916 -16.3525 -16.3196 -16.2340 -16.2214 -1.6270 0.6291 4.3591 5.7015 k = 0.5625-0.0625 0.6875 ( 3689 PWs) bands (ev): -16.5827 -16.5689 -16.4783 -16.4245 -16.4072 -16.3790 -16.3608 -16.3275 -16.2318 -16.2198 -1.7053 0.7302 4.0426 6.0477 k = 0.4375 0.0625 0.5625 ( 3695 PWs) bands (ev): -16.5731 -16.5664 -16.4909 -16.4513 -16.4240 -16.3609 -16.3279 -16.3227 -16.2352 -16.2317 -2.5202 1.7120 4.5916 6.6421 k = 0.3125 0.1875 0.4375 ( 3695 PWs) bands (ev): -16.5616 -16.5554 -16.5151 -16.4635 -16.4476 -16.3399 -16.3135 -16.2986 -16.2514 -16.2417 -3.1893 2.5215 6.1194 7.0872 k =-0.0625 0.8125 0.0625 ( 3688 PWs) bands (ev): -16.5669 -16.5645 -16.5083 -16.4415 -16.4156 -16.3649 -16.3508 -16.2968 -16.2366 -16.2344 -1.8125 0.8754 5.2570 5.4514 k = 0.8125-0.0625 0.9375 ( 3692 PWs) bands (ev): -16.5744 -16.5692 -16.4813 -16.4558 -16.3948 -16.3727 -16.3494 -16.3244 -16.2308 -16.2261 -0.9622 -0.0870 4.7462 5.2280 k = 0.6875 0.0625 0.8125 ( 3697 PWs) bands (ev): -16.5833 -16.5694 -16.4767 -16.4196 -16.4002 -16.3813 -16.3713 -16.3283 -16.2308 -16.2182 -1.1043 0.1085 4.0831 5.5507 k = 0.5625 0.1875 0.6875 ( 3686 PWs) bands (ev): -16.5797 -16.5665 -16.4847 -16.4319 -16.4209 -16.3669 -16.3490 -16.3237 -16.2348 -16.2231 -1.8313 0.6981 4.4695 6.1634 k = 0.4375 0.3125 0.5625 ( 3702 PWs) bands (ev): -16.5665 -16.5597 -16.5048 -16.4528 -16.4450 -16.3370 -16.3232 -16.3139 -16.2438 -16.2374 -2.3937 1.0064 5.8684 6.7447 k =-0.0625-0.9375 0.0625 ( 3692 PWs) bands (ev): -16.5690 -16.5667 -16.4898 -16.4667 -16.3939 -16.3720 -16.3401 -16.3166 -16.2329 -16.2309 -0.9975 -0.0947 5.1128 5.3193 k =-0.1875-0.8125-0.0625 ( 3691 PWs) bands (ev): -16.5722 -16.5670 -16.4981 -16.4327 -16.4163 -16.3719 -16.3516 -16.3070 -16.2342 -16.2293 -1.7406 0.8101 4.8930 5.3982 k =-0.3125-0.6875-0.1875 ( 3690 PWs) bands (ev): -16.5757 -16.5634 -16.4977 -16.4379 -16.4146 -16.3822 -16.3342 -16.3101 -16.2395 -16.2273 -2.2085 1.2336 4.8580 6.0102 k =-0.0625-0.6875 0.0625 ( 3689 PWs) bands (ev): -16.5629 -16.5603 -16.5226 -16.4360 -16.4143 -16.3907 -16.3311 -16.2811 -16.2436 -16.2408 -2.5306 1.8993 5.5432 5.7125 k =-0.1875-0.5625-0.0625 ( 3680 PWs) bands (ev): -16.5631 -16.5578 -16.5207 -16.4541 -16.4203 -16.3798 -16.3156 -16.2854 -16.2489 -16.2412 -3.0341 2.6740 5.5887 6.2481 k =-0.0625-0.4375 0.0625 ( 3677 PWs) bands (ev): -16.5522 -16.5483 -16.5362 -16.4701 -16.4411 -16.3585 -16.2994 -16.2705 -16.2627 -16.2530 -3.6377 4.0400 6.5173 6.5896 k =-0.1875 0.1875 0.1875 ( 3689 PWs) bands (ev): -16.5466 -16.5466 -16.5277 -16.4767 -16.4767 -16.3064 -16.3064 -16.2930 -16.2579 -16.2579 -4.0179 4.7546 7.7280 7.7280 k =-0.3125 0.3125 0.0625 ( 3699 PWs) bands (ev): -16.5570 -16.5517 -16.5199 -16.4720 -16.4567 -16.3280 -16.3152 -16.2871 -16.2594 -16.2450 -3.6498 3.7720 6.1060 7.7112 k =-0.4375 0.4375-0.0625 ( 3696 PWs) bands (ev): -16.5662 -16.5639 -16.5002 -16.4610 -16.4364 -16.3450 -16.3249 -16.3106 -16.2408 -16.2376 -2.9544 2.3466 5.0111 7.1562 k = 0.4375-0.4375 0.8125 ( 3687 PWs) bands (ev): -16.5755 -16.5649 -16.4897 -16.4441 -16.4300 -16.3470 -16.3437 -16.3228 -16.2366 -16.2284 -2.1513 0.9826 4.7615 6.5920 k = 0.3125-0.3125 0.6875 ( 3688 PWs) bands (ev): -16.5756 -16.5616 -16.4976 -16.4388 -16.4277 -16.3662 -16.3343 -16.3121 -16.2412 -16.2274 -2.1340 0.9527 5.0286 6.2676 k = 0.1875-0.1875 0.5625 ( 3686 PWs) bands (ev): -16.5670 -16.5558 -16.5169 -16.4536 -16.4256 -16.3724 -16.3170 -16.2907 -16.2503 -16.2370 -2.9340 2.3391 5.6747 6.2645 k =-0.1875 0.4375 0.1875 ( 3697 PWs) bands (ev): -16.5602 -16.5510 -16.5229 -16.4662 -16.4459 -16.3480 -16.3067 -16.2885 -16.2569 -16.2437 -3.4093 3.1356 6.4697 6.7136 k =-0.3125 0.5625 0.0625 ( 3692 PWs) bands (ev): -16.5675 -16.5635 -16.5051 -16.4537 -16.4242 -16.3699 -16.3190 -16.3051 -16.2414 -16.2362 -2.8239 2.2215 5.0690 6.4817 k = 0.5625-0.3125 0.9375 ( 3689 PWs) bands (ev): -16.5784 -16.5699 -16.4817 -16.4363 -16.4076 -16.3827 -16.3426 -16.3261 -16.2316 -16.2247 -2.0052 1.0970 4.3159 5.9304 k = 0.4375-0.1875 0.8125 ( 3692 PWs) bands (ev): -16.5816 -16.5702 -16.4771 -16.4245 -16.4049 -16.3877 -16.3544 -16.3283 -16.2311 -16.2205 -1.5740 0.5445 4.2822 5.6293 k = 0.3125-0.0625 0.6875 ( 3696 PWs) bands (ev): -16.5732 -16.5679 -16.4955 -16.4374 -16.4041 -16.3938 -16.3343 -16.3116 -16.2348 -16.2299 -2.2571 1.4518 4.7222 5.8006 k =-0.1875 0.6875 0.1875 ( 3691 PWs) bands (ev): -16.5730 -16.5609 -16.5074 -16.4367 -16.4066 -16.3945 -16.3328 -16.2985 -16.2424 -16.2301 -2.3569 1.5417 5.0205 5.9092 k = 0.6875-0.1875 1.0625 ( 3695 PWs) bands (ev): -16.5773 -16.5717 -16.4825 -16.4197 -16.4173 -16.3815 -16.3536 -16.3223 -16.2297 -16.2244 -1.6074 0.6788 4.5095 5.2783 k = 0.5625-0.0625 0.9375 ( 3696 PWs) bands (ev): -16.5820 -16.5774 -16.4551 -16.4262 -16.4008 -16.3792 -16.3700 -16.3455 -16.2235 -16.2191 -0.8685 -0.0744 4.2427 4.8089 k = 0.4375 0.0625 0.8125 ( 3698 PWs) bands (ev): -16.5813 -16.5741 -16.4695 -16.4194 -16.4056 -16.3884 -16.3600 -16.3340 -16.2271 -16.2205 -1.4349 0.4947 4.2043 5.2671 k =-0.1875-1.0625 0.1875 ( 3697 PWs) bands (ev): -16.5798 -16.5673 -16.4824 -16.4396 -16.3964 -16.3721 -16.3640 -16.3237 -16.2325 -16.2212 -1.0061 -0.0218 4.3304 5.5408 k =-0.3125-0.9375 0.0625 ( 3696 PWs) bands (ev): -16.5793 -16.5739 -16.4674 -16.4396 -16.3972 -16.3746 -16.3621 -16.3363 -16.2266 -16.2216 -0.9089 -0.0784 4.4212 4.9864 k =-0.1875-0.8125 0.1875 ( 3690 PWs) bands (ev): -16.5775 -16.5650 -16.4948 -16.4220 -16.4170 -16.3810 -16.3518 -16.3109 -16.2360 -16.2244 -1.6956 0.7390 4.5633 5.6649 k =-0.3125 0.3125 0.3125 ( 3687 PWs) bands (ev): -16.5543 -16.5543 -16.5210 -16.4623 -16.4623 -16.3172 -16.3172 -16.3009 -16.2500 -16.2500 -3.3142 2.5605 7.2390 7.2390 k =-0.4375 0.4375 0.1875 ( 3694 PWs) bands (ev): -16.5632 -16.5619 -16.5055 -16.4602 -16.4432 -16.3374 -16.3211 -16.3105 -16.2432 -16.2402 -2.8706 1.9207 5.6168 7.1317 k = 0.4375-0.4375 1.0625 ( 3698 PWs) bands (ev): -16.5790 -16.5671 -16.4835 -16.4405 -16.4184 -16.3588 -16.3515 -16.3250 -16.2337 -16.2247 -2.1392 1.2064 4.2347 6.5300 k = 0.3125-0.3125 0.9375 ( 3700 PWs) bands (ev): -16.5845 -16.5678 -16.4799 -16.4049 -16.4044 -16.3944 -16.3682 -16.3259 -16.2324 -16.2174 -1.3908 0.3916 3.9546 5.9614 k =-0.3125 0.5625 0.3125 ( 3711 PWs) bands (ev): -16.5681 -16.5573 -16.5082 -16.4527 -16.4408 -16.3483 -16.3212 -16.3054 -16.2472 -16.2355 -2.5877 1.3973 5.8830 6.5513 k = 0.5625-0.3125 1.1875 ( 3681 PWs) bands (ev): -16.5773 -16.5666 -16.4874 -16.4389 -16.4200 -16.3695 -16.3388 -16.3223 -16.2355 -16.2257 -2.0189 0.9229 4.6669 6.0921 k = 0.4375-0.1875 1.0625 ( 3698 PWs) bands (ev): -16.5837 -16.5727 -16.4688 -16.4125 -16.4024 -16.3902 -16.3688 -16.3343 -16.2280 -16.2180 -1.2553 0.2910 4.0458 5.3913 k =-0.3125-1.1875 0.3125 ( 3689 PWs) bands (ev): -16.5814 -16.5655 -16.4871 -16.4213 -16.4150 -16.3823 -16.3514 -16.3200 -16.2356 -16.2210 -1.6941 0.6071 4.3444 6.0658 k =-0.4375 0.4375 0.4375 ( 3711 PWs) bands (ev): -16.5571 -16.5571 -16.5162 -16.4560 -16.4560 -16.3212 -16.3212 -16.3066 -16.2468 -16.2468 -2.5214 0.9971 6.9728 6.9728 k = 0.4375-0.4375 1.3125 ( 3691 PWs) bands (ev): -16.5691 -16.5612 -16.5002 -16.4486 -16.4436 -16.3335 -16.3330 -16.3178 -16.2413 -16.2349 -2.2064 0.7810 5.5761 6.7036 ! total energy = -419.59551195 ryd estimated scf accuracy < 0.00000000 ryd band energy sum = -22.52281469 ryd one-electron contribution = -291.63282858 ryd hartree contribution = 171.30574666 ryd xc contribution = -101.77265438 ryd ewald contribution = -197.49577566 ryd convergence has been achieved Writing file Ge-G.pun for program phonon PWSCF : 17m22.35s CPU time init_run : 41.61s CPU electrons : 1000.56s CPU electrons : 1000.56s CPU c_bands : 826.08s CPU ( 10 calls, 82.608 s avg) sum_band : 157.67s CPU ( 10 calls, 15.767 s avg) v_of_rho : 8.49s CPU ( 20 calls, 0.425 s avg) newd : 8.46s CPU ( 10 calls, 0.846 s avg) mix_rho : 1.05s CPU ( 10 calls, 0.105 s avg) c_bands : 826.08s CPU ( 10 calls, 82.608 s avg) init_us_2 : 11.18s CPU ( 1260 calls, 0.009 s avg) cegterg : 810.83s CPU ( 600 calls, 1.351 s avg) sum_band : 157.67s CPU ( 10 calls, 15.767 s avg) sumbec : 0.01s CPU ( 600 calls, 0.000 s avg) addusdens : 7.45s CPU ( 10 calls, 0.745 s avg) wfcrot : 37.11s CPU ( 60 calls, 0.618 s avg) cegterg : 810.83s CPU ( 600 calls, 1.351 s avg) h_psi : 786.90s CPU ( 2155 calls, 0.365 s avg) g_psi : 1.99s CPU ( 1495 calls, 0.001 s avg) overlap : 11.27s CPU ( 1495 calls, 0.008 s avg) cdiaghg : 2.46s CPU ( 1555 calls, 0.002 s avg) update : 11.07s CPU ( 1495 calls, 0.007 s avg) last : 3.74s CPU ( 600 calls, 0.006 s avg) h_psi : 786.90s CPU ( 2155 calls, 0.365 s avg) init : 2.23s CPU ( 2155 calls, 0.001 s avg) firstfft : 358.10s CPU ( 23136 calls, 0.015 s avg) secondfft : 361.39s CPU ( 23136 calls, 0.016 s avg) add_vuspsi : 11.90s CPU ( 2155 calls, 0.006 s avg) s_psi : 11.78s CPU ( 2155 calls, 0.005 s avg) General routines ccalbec : 12.36s CPU ( 2755 calls, 0.004 s avg) cft3 : 5.75s CPU ( 259 calls, 0.022 s avg) cft3s : 790.87s CPU ( 54672 calls, 0.014 s avg) davcio : 3.92s CPU ( 1860 calls, 0.002 s avg) --------------------------------------------------------------------- Are the warnings at the beginning of the output file fatal for the computation, and how can I solve it ? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From eyvaz_isaev at yahoo.com Fri Mar 4 08:08:12 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 3 Mar 2005 23:08:12 -0800 (PST) Subject: [Pw_forum] question about the warning of symmetry operation not allowed In-Reply-To: <200503040203.j2422vt7000362@mail.ihep.ac.cn> Message-ID: <20050304070812.55785.qmail@web60309.mail.yahoo.com> Hi, First of all I observed that you did not use the "ecutrho" keyword, which could influence on your results. By default ecutrho=4*ecutwfc, but you have to use more higher ecutrho (say, 10-12 times larger than ecutwfc), because you used ultrasoft pseudopotential. Default value for ecutrho is accepted for norm-conserving pseudopotentials. Concerning the message you posted discussed before in the forum. The recipe is that you have to use the "ecutwfc" keyword (and increase it, if the message arises). The last, for usltrasoft pseudopotential (USP) there is no need to use cutoff energy 80Ry. It was mentiond many times that for USP ecutwf around 25-35 Ry should be OK. One more comment. Ge is rather in the diamond structure than in zincblend which is for AB cubic (usually, semiconducting) structures. Bests, Eyvaz. --- Shaorui Sun wrote: > Dear all: > When I calculate the Ge with zincblende > structure, I find a series of warnings in the output > file. > the input file for the pw.x is as follows: > > &control > calculation='scf', > restart_mode='from_scratch', > prefix='Ge-G' > pseudo_dir = '/home/wien2k/pw/pseudo/', > outdir='/biology/wien2k/pwwork/Ge/temp/' > / > &system > ibrav = 2, celldm(1) =10.692, nat= 2, ntyp= 1, > ecutwfc = 80.0 > / > &electrons > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Ge 72.61 Ge.pw91-n-van.UPF > ATOMIC_POSITIONS > Ge 0.00 0.00 0.00 > Ge 0.25 0.25 0.25 > K_POINTS automatic > 8 8 8 1 1 1 > > ------------------------------------------------- > while the output file is as follows: > > > Program PWSCF v.2.0.4 starts ... > Today is 3Mar2005 at 16: 5:46 > > Ultrasoft (Vanderbilt) Pseudopotentials > > Current dimensions of program pwscf are: > ntypx =10 npk =40000 lmax = 3 > nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8 > warning:symmetry operation # 5 not allowed > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 6 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 7 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 8 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 9 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 10 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 11 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 12 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 13 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 14 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 15 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 16 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 25 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 26 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 27 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 28 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 41 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 42 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 43 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 44 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 45 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 46 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 47 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > warning: symmetry operation # 48 not allowed. > fractional translation: > 0.2500000 0.2500000 0.2500000 in crystal > coordinates > > > bravais-lattice index = 2 > lattice parameter (a_0) = 10.6920 a.u. > unit-cell volume = 305.5743 > (a.u.)^3 > number of atoms/cell = 2 > number of atomic types = 1 > kinetic-energy cutoff = 80.0000 Ry > charge density cutoff = 320.0000 Ry > convergence threshold = 1.0E-08 > beta = 0.7000 > number of iterations used = 8 plain > mixing > Exchange-correlation = SLA PW GGX GGC > (1422) > iswitch = 0 > > celldm(1)= 10.692000 celldm(2)= 0.000000 > celldm(3)= 0.000000 > celldm(4)= 0.000000 celldm(5)= 0.000000 > celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of a_0) > a(1) = ( -0.500000 0.000000 > 0.500000 ) > a(2) = ( 0.000000 0.500000 > 0.500000 ) > a(3) = ( -0.500000 0.500000 > 0.000000 ) > > reciprocal axes: (cart. coord. in units 2 > pi/a_0) > b(1) = ( -1.000000 -1.000000 > 1.000000 ) > b(2) = ( 1.000000 1.000000 > 1.000000 ) > b(3) = ( -1.000000 1.000000 > -1.000000 ) > > > PSEUDO 1 is Ge (US) zval = 14.0 lmax= 2 > lloc= 0 > Version 0 0 0 of US pseudo code > Using log mesh of 873 points > The pseudopotential has 6 beta functions with: > > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > l(5) = 2 > l(6) = 2 > Q(r) pseudized with 8 coefficients, rinner = > 1.000 1.000 1.000 > > 1.000 1.000 > > atomic species valence mass > pseudopotential > Ge 14.00 72.61000 Ge( > 1.00) > > 24 Sym.Ops. (no inversion) > === message truncated === __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From rav at hotbox.ru Fri Mar 4 08:40:44 2005 From: rav at hotbox.ru (=?koi8-r?b?4c7OwSA=?= =?koi8-r?b?98zBxMnNydLP187B?=) Date: Fri, 4 Mar 2005 10:40:44 +0300 (MSK) Subject: [Pw_forum] installation&usage of PWscf Message-ID: <200503040740.j247eivc031860@www3.pochta.ru> Dear developers, i have a few questions conserning the installation and potentialities of the PWscf program: 1)Can it be installed on PC computer under Windows, using any Unix emulator? 2)Does this program make all calculations from the first principles or it can afford to input certain data on the interim increments of calculus? 3)Can this program make fitting to the experiment? 4)Are there any serious calculations made using PWscf and compared to experiment? 5)Wich initial data does it need? 6)Does it make a symmetry analysis? 7)Are there any restrictions on the ammount of atoms in the primitive cell? Thank you in advance! Faithfully yours, Rybina Anna. From baroni at sissa.it Fri Mar 4 09:31:54 2005 From: baroni at sissa.it (Stefano Baroni) Date: Fri, 4 Mar 2005 09:31:54 +0100 Subject: [Pw_forum] installation&usage of PWscf In-Reply-To: <200503040740.j247eivc031860@www3.pochta.ru> References: <200503040740.j247eivc031860@www3.pochta.ru> Message-ID: <6d1b48ab44591ae389b098cbfd6f31dc@sissa.it> On Mar 4, 2005, at 8:40 AM, ???? ???????????? wrote: > Dear developers, i have a few questions conserning the installation and > potentialities > of the PWscf program: > 1)Can it be installed on PC computer under Windows, using any Unix > emulator? this question seems to contradict question no 4. I wonder how can anybody even think to do a "serious" calulation using windows > 2)Does this program make all calculations from the first principles or > it can > afford to > input certain data on the interim increments of calculus? I am not sure to understant what "interim increments of calculus" exactly means ... > 3)Can this program make fitting to the experiment? this is not a data analysis code. It is a scientific code, though. And its results can (and actually should) be compared with experiments. > 4)Are there any serious calculations made using PWscf and compared to > experiment? see above > 5)Wich initial data does it need? atomic positions and chemical composition > 6)Does it make a symmetry analysis? yes > 7)Are there any restrictions on the ammount of atoms in the primitive > cell? no You are most welcome SB PS: by the way, most of the questions you are asking are answered in the (admittedly poor) documentation which comes with the code and/or in the archives of our mailing list which can be accessed from the pwscf.org web page. > Thank you in advance! > Faithfully yours, Rybina Anna. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) 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 -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 2177 bytes Desc: not available Url : /pipermail/attachments/20050304/91d0fbac/attachment.bin From rav at hotbox.ru Fri Mar 4 09:39:09 2005 From: rav at hotbox.ru (Anna Vladymirovna) Date: Fri, 4 Mar 2005 11:39:09 +0300 (MSK) Subject: [Pw_forum] installation&usage of PWscf Message-ID: <200503040839.j248d9kV044065@www3.pochta.ru> Dear developers, i have a few questions conserning the installation and potentialities of the PWscf program: 1)Can it be installed on PC computer under Windows, using any Unix emulator? 2)Does this program make all calculations from the first principles or it can afford to input certain data on the interim increments of calculus? 3)Can this program make fitting to the experiment? 4)Are there any serious calculations made using PWscf and compared to experiment? 5)Wich initial data does it need? 6)Does it make a symmetry analysis? 7)Are there any restrictions on the ammount of atoms in the primitive cell? Thank you in advance! Faithfully yours, Rybina Anna. From rav at hotbox.ru Fri Mar 4 09:41:44 2005 From: rav at hotbox.ru (Anna Vladymirovna) Date: Fri, 4 Mar 2005 11:41:44 +0300 (MSK) Subject: [Pw_forum] Re:Welcome to the "Pw_forum" mailing list (Digest mode) Message-ID: <200503040841.j248fiqn044576@www3.pochta.ru> rav at hotbox.ru From zucco at dipteris.unige.it Fri Mar 4 10:21:35 2005 From: zucco at dipteris.unige.it (Marino Vetuschi Zuccolini) Date: Fri, 4 Mar 2005 10:21:35 +0100 Subject: [Pw_forum] espresso on macosx and g95 Message-ID: hello to all this question is valid iff I read carefully the documentation related to the compilation of espresso suite. Result: there is no info about macosx and g95. At this moment I've compiled about ten binaries (ld1.x, upftools ...) fully running but not tested as precision respect to reference tests. Instead for core-binaries of espresso depending on cp_fpmd.f90 I have a error message that I'm not able to understand and solve: > g95 -O0 -I. -I../include -I../Modules -I../PW -I../PH -D__LINUX -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -c cp_fpmd.F90 -o cp_fpmd.o /var/tmp//ccvyMCij.s:7338:Fixup of 219521792 too large for field width of 26 bits ... ... repeated make[1]: *** [cp_fpmd.o] Error 1 make: *** [mods] Error 2 < To help each of you I've found only this reference on the net related to a message similar using the Absoft Pro Fortran 8.0 for MacOSX (http://www.absoft.com/Support/FAQ/macosx80faq.html#anchor0188) ########################################################## Platform: Mac OS X Problem Details: OS Version: Mac OS X Product Version: all Date: 04-Jul-02 Q. I receive the error message: "Fixup of 32904 too large for field width of 16 bits" A. From the Command line add the ?N11 option. In Absoft Tools, Options, Target put a check in Use 32- bit Branches. This is happening because in certain types of unusually large program units, the 16-bit addressing ability of the PowerPC can be exceeded. ################################################################## All other objects seems to be buld-up, and then I think a first compilation stage will be completed if error is passed over. Thanks to all Marino ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it PhD / Geochemist Laboratory of Geochemistry http://ugo.dipteris.unige.it/pesto Visit our BAXEICO computing cluster homepage http://qed.dipteris.unige.it/ganglia DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 2708 bytes Desc: not available Url : /pipermail/attachments/20050304/6e24e7c5/attachment.bin From eyvaz_isaev at yahoo.com Fri Mar 4 10:24:25 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Fri, 4 Mar 2005 01:24:25 -0800 (PST) Subject: [Pw_forum] installation&usage of PWscf In-Reply-To: 6667 Message-ID: <20050304092425.35783.qmail@web60302.mail.yahoo.com> Dear Anna, I am not a developer, but I have an exprience using the code. > 1)Can it be installed on PC computer under Windows, > using any Unix emulator? Last year one of users had an opportunuity to install PWSCF on a Windows machine. You can find this Mafefile (Make.cygwin) in the /PWSCF/install directory. But, frankly speaking, most of users suggest that using of UNIX like system (any Linux system, as example) is more comfortable if you are going to use PWSCF. > 2)Does this program make all calculations from the > first principles or it can afford to > input certain data on the interim increments of > calculus? All calculations are from first principles, definitely. > 3)Can this program make fitting to the experiment? What do you mean? Sure results could be compared to experiments, and you can find a lot of papers published in PRL and in PRB, where results obtained by means of PWSCF are compared to experinents. > 4)Are there any serious calculations made using > PWscf and compared to experiment? Please see above. > 5)Wich initial data does it need? As a first principles calculations, in general, you need only an information concerning crysrtal structure and atomic numbers. As a pseudopotential calculations, you need a pseudopotential. Fortunately, there is a database of PsP on the website. > 6)Does it make a symmetry analysis? As far as I know PWSCF usues only point group. May be I am wrong. > 7)Are there any restrictions on the ammount of atoms > in the primitive cell? Formally, there is no restriction on the amount of atoms in the unit cell, but it depends on your computer facilities. As far as I know you can consider about 100 atoms using only \Gamma point. For phonons the number is considerably decreased down to 10 , approximately. Using \Gamma point you can consider more atoms, but just for Raman spectra. Bests, Eyvaz Isaev, Doctor of Sciences, Leading Researcher, Theroretical Physics Department, Moscow Steel and Alloys Institute > Thank you in advance! > Faithfully yours, Rybina Anna. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From giannozz at nest.sns.it Fri Mar 4 10:45:56 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 4 Mar 2005 10:45:56 +0100 Subject: [Pw_forum] question about the warning of symmetry operation not allowed In-Reply-To: <200503040203.j2422vt7000362@mail.ihep.ac.cn> References: <200503040203.j2422vt7000362@mail.ihep.ac.cn> Message-ID: <200503041045.56388.giannozz@nest.sns.it> On Friday 04 March 2005 03:23, Shaorui Sun wrote: > ecutwfc = 80.0 wow! 80 Ry for Ge ? you must have big computer facilities > warning:symmetry operation # 5 not allowed fractional translation: harmless, explained in the manual: see http://www.pwscf.org/guide/2.1.2/html-node/node56.html and also http://www.pwscf.org/guide/2.1.2/html-node/node57.html > warning: negative or imaginary core charge -0.000004 0.000000 harmless: if you search the archives of pw_forum you will find for instance: http://www.democritos.it/pipermail/pw_forum/2004-July/001127.html Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Mar 4 10:49:24 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 4 Mar 2005 10:49:24 +0100 Subject: [Pw_forum] question about the warning of symmetry operation not allowed In-Reply-To: <20050304070812.55785.qmail@web60309.mail.yahoo.com> References: <20050304070812.55785.qmail@web60309.mail.yahoo.com> Message-ID: <200503041049.24925.giannozz@nest.sns.it> On Friday 04 March 2005 08:08, Eyvaz Isaev wrote: > By default ?ecutrho=4*ecutwfc, but you have to use > more higher ecutrho (say, 10-12 times larger than > ecutwfc), because you used ultrasoft pseudopotential. very often you have to, but sometimes it is not needed to set ecutrho>4*ecutwfc for ultrasoft PP. Maybe with Ge it is not actually needed (using ultrasoft PP with Ge is hardly justified anyway, unless you need 3d states in the valence, I think) Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Mar 4 12:05:34 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 4 Mar 2005 12:05:34 +0100 Subject: [Pw_forum] espresso on macosx and g95 In-Reply-To: References: Message-ID: <200503041205.34529.giannozz@nest.sns.it> On Friday 04 March 2005 10:21, Marino Vetuschi Zuccolini wrote: > there is no info about macosx and g95. if you provide it, there will be some! mac-osx is sort of supported with xlf compiler, I think. The most recent versions of g95 work nicely on Intel PC. > Fixup of 219521792 too large for field width of 26 bits nice error. I don't see why the code would contain a jump to an instruction 219Mb far away, so it looks like a compiler or assembler bug. Take the cp_fpmd.f90 file and remove things until you isolate where the error occurs, then contact the developer of g95 (or the developers of espresso if it is a problem of the code). Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From zucco at dipteris.unige.it Fri Mar 4 12:18:42 2005 From: zucco at dipteris.unige.it (Marino Vetuschi Zuccolini) Date: Fri, 4 Mar 2005 12:18:42 +0100 Subject: [Pw_forum] espresso on macosx and g95 In-Reply-To: <200503041205.34529.giannozz@nest.sns.it> References: <200503041205.34529.giannozz@nest.sns.it> Message-ID: <70396fedfb1a771efe1eadf679f23cd6@dipteris.unige.it> Ciao On Mar 4, 2005, at 12:05 PM, Paolo Giannozzi wrote: > On Friday 04 March 2005 10:21, Marino Vetuschi Zuccolini wrote: > >> there is no info about macosx and g95. > > if you provide it, there will be some! Once the binaries will be ok, I will happy to do so if you think. > > mac-osx is sort of supported with xlf compiler, I think. The most > recent > versions of g95 work nicely on Intel PC. > >> Fixup of 219521792 too large for field width of 26 bits > > nice error. I don't see why the code would contain a jump to an > instruction 219Mb far away, so it looks like a compiler or assembler > bug. Take the cp_fpmd.f90 file and remove things until you isolate > where the error occurs, then contact the developer of g95 (or the > developers of espresso if it is a problem of the code). Unfortunately the temporary files in /var/tmp are empties and I'm not able to read which is the line in cp_fpmd.o where the error occurs. Is there a flag which enable a core dump during compilations? I've contacted the developer too and I'm waiting. m. ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it PhD / Geochemist Laboratory of Geochemistry http://ugo.dipteris.unige.it/pesto Visit our BAXEICO computing cluster homepage http://qed.dipteris.unige.it/ganglia DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 1658 bytes Desc: not available Url : /pipermail/attachments/20050304/c84e34aa/attachment.bin From yonasb at yahoo.com Fri Mar 4 21:30:56 2005 From: yonasb at yahoo.com (Yonas Abraham) Date: Fri, 4 Mar 2005 12:30:56 -0800 (PST) Subject: [Pw_forum] espresso on macosx and g95 In-Reply-To: 6667 Message-ID: <20050304203056.18248.qmail@web60806.mail.yahoo.com> Can you please share your make.sys file for g95 and if you have done any changes to the configure or Makefile. --yonas --- Marino Vetuschi Zuccolini wrote: > hello to all > > this question is valid iff I read carefully the > documentation related > to the compilation of espresso suite. Result: there > is no info about > macosx and g95. > > At this moment I've compiled about ten binaries > (ld1.x, upftools ...) > fully running but not tested as precision respect to > reference tests. > > Instead for core-binaries of espresso depending on > cp_fpmd.f90 I have a > error message that I'm not able to understand and > solve: > > > > g95 -O0 -I. -I../include -I../Modules -I../PW > -I../PH -D__LINUX > -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -c > cp_fpmd.F90 -o cp_fpmd.o > /var/tmp//ccvyMCij.s:7338:Fixup of 219521792 too > large for field width > of 26 bits > ... > ... repeated > make[1]: *** [cp_fpmd.o] Error 1 > make: *** [mods] Error 2 > < > To help each of you I've found only this reference > on the net related > to a message similar using the Absoft Pro Fortran > 8.0 for MacOSX > (http://www.absoft.com/Support/FAQ/macosx80faq.html#anchor0188) > ########################################################## > Platform: Mac OS X > Problem Details: > OS Version: Mac OS X > Product Version: all > Date: 04-Jul-02 > Q. I receive the error message: > "Fixup of 32904 too large for field > width of 16 bits" > A. From the Command line add the ?N11 option. In > Absoft Tools, > Options, Target put a check in Use 32- bit > Branches. This is > happening > because in certain types of unusually large > program units, the 16-bit > addressing ability of the PowerPC can be > exceeded. > ################################################################## > > All other objects seems to be buld-up, and then I > think a first > compilation stage will be completed if error is > passed over. > > Thanks to all > > Marino > > ******************************************************* > Marino Vetuschi Zuccolini > zucco at dipteris.unige.it > PhD / Geochemist > Laboratory of Geochemistry > http://ugo.dipteris.unige.it/pesto > > Visit our BAXEICO computing cluster homepage > http://qed.dipteris.unige.it/ganglia > > DIPartimento per lo studio della TErra e delle sue > RISorse - Universit? > di Genova > Tel. ++39 010 3538136 Fax. ++39 010 352169 > Corso Europa 26, 16132 - Genova - Italy From zucco at dipteris.unige.it Mon Mar 7 08:46:39 2005 From: zucco at dipteris.unige.it (Marino Vetuschi Zuccolini) Date: Mon, 7 Mar 2005 08:46:39 +0100 Subject: [Pw_forum] espresso on macosx and g95 In-Reply-To: <20050304203056.18248.qmail@web60806.mail.yahoo.com> References: <20050304203056.18248.qmail@web60806.mail.yahoo.com> Message-ID: <168a99231ddfae008065102e6126069c@dipteris.unige.it> Hello to all, week end with some news. A rough compilation of espresso suite was done eliminating cp_fpmd.f90 from Modules/Makefile, temporarily, and with "make pwall". Also make ld1 and make upf lead to successful compilations. Respect to cp_fpmd.f90 error: if the subroutines in the source file are split in files, the compilation of each modules/objects is well done (!). A modification of the FPMD/Makefile is required, but not done now. The test suite related to pw.x jobs, report some bus errors both in system insulator and metallic compounds. In the insulator the job is completed (as shown by the time table of each routine), instead of metallic compound where the error is written out at the moment of the initial potential superposition of free atoms With ddd the error shown is: Program received signal EXC_BAD_ACCESS, Could not acccess memory. 0x0021e688 in ylmr2_ (lmax2=0x2d0590c, ng=0x0, g0x0, gg=0x2c, ylm=0xb07) at ylmr2.F90:42 /sh/espresso/flib/ylmr2.F90:42:1239:beg:0x21e688 No source file named 8 The binaries compiled with only this modification are: average.x dynmat.x memory.x pp.x pwi2xsf.x band_plot.x efg.x path_int.x projwfc.x pwnc.x bands.x ev.x ph.x pw.x q2r.x chdens.x fqha.x phcg.x pw2casino.x ram.x d3.x kpoints.x plotband.x pw2gw.x voronoy.x dist.x ld1.x plotrho.x pw2wan.x dos.x matdyn.x pmw.x pwcond.x > Can you please share your make.sys file for g95 and if > you have done any changes to the configure or > Makefile. > The make.sys file is reported in the following and it is a modification of make.sys from: ? export ARCH=linux32 ; ./configure NOTE: it can be required to run manually the ranlib command for clib and flib libraries. Specification of my laptop system: \/ OS X 10.3.7 - Darwin7.8.0 \/ gcc 3.3 from X Developer Tools distribution gcc -v Reading specs from /usr/libexec/gcc/darwin/ppc/3.3/specs Thread model: posix gcc version 3.3 20030304 (Apple Computer, Inc. build 1666) \/ gcc/g95-0.50/libfg95 compiled as shown in www.g95.org \/ ######################################################################## ######### # make.sys. Generated from make.sys.in by configure. CC = gcc CCFLAGS = -O0 $(DFLAGS) $(IFLAGS) # See include/defs.h.README for a list of precompilation options # (possible arguments to -D or -U) and their meaning DFLAGS = -D__LINUX -D__FFTW -D__USE_INTERNAL_FFTW FDFLAGS = $(DFLAGS) IFLAGS = -I. -I../include -I../Modules -I../PW -I../PH CPP = gcc CPPFLAGS = -E -traditional -Wall $(DFLAGS) $(IFLAGS) F77 = g95 F90 = g95 FFLAGS = -O0 $(IFLAGS) F77FLAGS = $(FFLAGS) F90FLAGS = $(FFLAGS) $(FDFLAGS) F77FLAGS_NOOPT = -O0 LD = g95 LDFLAGS = $(LIBOBJS) $(LIBS) LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a # LIBS must contain the location of all needed external libraries LIBS = # MYLIB can be one of the following (depending on LIBS): # blas : compile the local copy of blas routines # lapack : compile the local copy of lapack routines # blas_and_lapack : all of the above - use this for a quick test # or if you don't have an optimized blas/lapack library # lapack_ibm : compile only lapack routines not present in IBM ESSL # use this together with IBM ESSL # lapack_t3e : compile only lapack routines not present in T3E scilib # use this together with T3E scilib # lapack_mkl : compile only lapack routines not present in Intel MKL # use this together with Intel MKL MYLIB = blas_and_lapack AR = ar ARFLAGS = ruv RANLIB = echo ######################################################################## ######### If you have suggestions m. ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it PhD / Geochemist Laboratory of Geochemistry http://ugo.dipteris.unige.it/pesto Visit our BAXEICO computing cluster homepage http://qed.dipteris.unige.it/ganglia DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 4599 bytes Desc: not available Url : /pipermail/attachments/20050307/1ddee44f/attachment.bin From leoant21 at hotmail.com Mon Mar 7 15:26:17 2005 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Mon, 07 Mar 2005 14:26:17 +0000 Subject: [Pw_forum] Questions on how to define unit cell Message-ID: Hello everyone: I am a beginner of PWSCF and now I am tortured by the very first step when I want to do some calculation of mine--I really don't know how to define a unit cell and whether what I have create is right or wrong. In the structure I used in my the file below,atoms' relative location is right but distances between them(read form XCrySDen) are not what I want though I have set to, for example, celldm(1)=3.0851 angs. Plz someone tell me how to make it.Or take graphite as an example to show me how to built the unit cell. Here is my input file for scf calculation of MgB2: &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/pwscf/tmp/' , pseudo_dir = '/pwscf/pseudo/' , prefix = 'mgb' , / &SYSTEM ibrav = 4, celldm(1) = 3.0851, celldm(3) = 1.14100, nat = 3, ntyp = 2, ecutwfc = 18.0 , / &ELECTRONS conv_thr = 1.0d-8 , mixing_beta = 0.7 , / ATOMIC_SPECIES Mg 24.30500 Mg.pz-bhs.UPF B 10.81100 B.pz-bhs.UPF ATOMIC_POSITIONS alat Mg 0.000000000 0.000000000 0.000000000 B 0.500000000 0.288680000 0.570500000 B 0.000000000 0.577350000 0.570500000 K_POINTS gamma Regars zhb _________________________________________________________________ ???? MSN Explorer: http://explorer.msn.com/lccn From degironc at sissa.it Mon Mar 7 15:42:26 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Mon, 07 Mar 2005 15:42:26 +0100 Subject: [Pw_forum] Questions on how to define unit cell References: Message-ID: <422C6852.9030804@sissa.it> celldm(1) is in unit of bohr radii not angstrom . stefano ? ?? wrote: > Hello everyone: > I am a beginner of PWSCF and now I am tortured by the very first step > when I want to do some calculation of mine--I really don't know how to > define a unit cell and whether what I have create is right or wrong. > In the structure I used in my the file below,atoms' relative location > is right but distances between them(read form XCrySDen) are not what I > want though I have set to, for example, celldm(1)=3.0851 angs. > Plz someone tell me how to make it.Or take graphite as an example to > show me how to built the unit cell. Here is my input file for scf > calculation of MgB2: &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/pwscf/tmp/' , > pseudo_dir = '/pwscf/pseudo/' , > prefix = 'mgb' , > / > &SYSTEM > ibrav = 4, > celldm(1) = 3.0851, > celldm(3) = 1.14100, > nat = 3, > ntyp = 2, > ecutwfc = 18.0 , > / > &ELECTRONS > conv_thr = 1.0d-8 , > mixing_beta = 0.7 , > / > ATOMIC_SPECIES > Mg 24.30500 Mg.pz-bhs.UPF B 10.81100 B.pz-bhs.UPF ATOMIC_POSITIONS > alat Mg 0.000000000 0.000000000 0.000000000 B 0.500000000 0.288680000 > 0.570500000 B 0.000000000 0.577350000 0.570500000 K_POINTS gamma > > > Regars > > zhb > > _________________________________________________________________ > ???? MSN Explorer: http://explorer.msn.com/lccn > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From alcantar at phys.ksu.edu Mon Mar 7 18:59:50 2005 From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol) Date: Mon, 7 Mar 2005 11:59:50 -0600 Subject: [Pw_forum] ERROR IN PHONON CALCULATION. Message-ID: Hi everybody, I've been trying to calculate phonon frequencies in Cu100 at M point (using 18 atoms). I first did the self-consistent calculation using the relaxed postions of the surface, then a non-self consistent calculation using calculation = 'phonon' and specifying the q-vector in &PHONONS, at this point I got extremely high or even undefined ( ***** ) forces, previously the results showed a warning saying " 1 eigenvalues not converged ". Anyway, I went on with the phonon calculation, this is my script: Phonons of Cu at M &inputph tr2_ph=1.0d-12, prefix='cu100', epsil=.false., alpha_mix(1) = 0.3 amass(1)=63.546, outdir='/home/ac/akara/scratch/alcantara/cu100ggaphG/tmpM/', fildyn='cu100.dynM' / 1.0 0.0 0.0 ----------------------------------------------------------- The output file, after finding the irreducible representattions of the atomic displacements shows this error and kills the calculation: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% from davcio : error # 20 i/o error in davcio %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% from davcio : error # 20 i/o error in davcio %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% from davcio : error # 20 i/o error in davcio %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% from davcio : error # 20 i/o error in davcio %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%% stopping ... Killed Killed Killed Killed Killed ------------------------------------------------------------------------ ------------ Could anyone please help me with this problem. I do not understand what is going on. I had no trouble when calculating phonons at the gamma point. Thank you very much. Marisol Alcantara Ortigoza. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050307/918fa33a/attachment.htm From swblelia at sw.ehu.es Mon Mar 7 19:14:56 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Mon, 07 Mar 2005 19:14:56 +0100 Subject: [Pw_forum] ERROR IN PHONON CALCULATION. In-Reply-To: References: Message-ID: <422C9A20.8060002@sw.ehu.es> Hi! Does the program stop when the non-selfconsistent calculation is running? Alcantara Ortigoza, Marisol wrote: > Hi everybody, > > I've been trying to calculate phonon frequencies in Cu100 at M point > (using 18 atoms). I first did the self-consistent calculation using > the relaxed postions of the surface, then a non-self consistent > calculation using calculation = 'phonon' and specifying the q-vector > in &PHONONS, at this point I got extremely high or even undefined ( > ***** ) forces, previously the results showed a warning saying " 1 > eigenvalues not converged ". Anyway, I went on with the phonon > calculation, this is my script: > > Phonons of Cu at M > &inputph > tr2_ph=1.0d-12, > prefix='cu100', > epsil=.false., > alpha_mix(1) = 0.3 > amass(1)=63.546, > outdir='/home/ac/akara/scratch/alcantara/cu100ggaphG/tmpM/', > fildyn='cu100.dynM' > / > 1.0 0.0 0.0 > > ----------------------------------------------------------- > > The output file, after finding the irreducible representattions of the > atomic displacements shows this error and kills the calculation: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > stopping ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > Killed > Killed > Killed > Killed > Killed > > ------------------------------------------------------------------------------------ > > > Could anyone please help me with this problem. I do not understand > what is going on. I had no trouble when calculating phonons at the > gamma point. > > Thank you very much. > > Marisol Alcantara Ortigoza. > From alcantar at phys.ksu.edu Mon Mar 7 19:26:15 2005 From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol) Date: Mon, 7 Mar 2005 12:26:15 -0600 Subject: [Pw_forum] ERROR IN PHONON CALCULATION. Message-ID: Thanks for replying, No, the non-selfconsistent calculating finishes O.K., it is just that it gives me warnings about convergecy and the forces are on the order of 300 Ry/au or only shows "*****" instead of a number. What is stopped is the phonon calculation, I mean when ph.x is running to determine the modes. Thanks. Marisol -----Original Message----- From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf Of Aritz Leonardo Sent: Monday, March 07, 2005 12:15 PM To: pw_forum at pwscf.org Subject: Re: [Pw_forum] ERROR IN PHONON CALCULATION. Hi! Does the program stop when the non-selfconsistent calculation is running? Alcantara Ortigoza, Marisol wrote: > Hi everybody, > > I've been trying to calculate phonon frequencies in Cu100 at M point > (using 18 atoms). I first did the self-consistent calculation using > the relaxed postions of the surface, then a non-self consistent > calculation using calculation = 'phonon' and specifying the q-vector > in &PHONONS, at this point I got extremely high or even undefined ( > ***** ) forces, previously the results showed a warning saying " 1 > eigenvalues not converged ". Anyway, I went on with the phonon > calculation, this is my script: > > Phonons of Cu at M > &inputph > tr2_ph=1.0d-12, > prefix='cu100', > epsil=.false., > alpha_mix(1) = 0.3 > amass(1)=63.546, > outdir='/home/ac/akara/scratch/alcantara/cu100ggaphG/tmpM/', > fildyn='cu100.dynM' > / > 1.0 0.0 0.0 > > ----------------------------------------------------------- > > The output file, after finding the irreducible representattions of the > atomic displacements shows this error and kills the calculation: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > > stopping ... > stopping ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > > stopping ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > > stopping ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > from davcio : error # 20 > i/o error in davcio > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%% > > > stopping ... > Killed > Killed > Killed > Killed > Killed > > ---------------------------------------------------------------------- > -------------- > > > Could anyone please help me with this problem. I do not understand > what is going on. I had no trouble when calculating phonons at the > gamma point. > > Thank you very much. > > Marisol Alcantara Ortigoza. > _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum From giannozz at nest.sns.it Mon Mar 7 23:06:59 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 7 Mar 2005 23:06:59 +0100 Subject: [Pw_forum] ERROR IN PHONON CALCULATION. In-Reply-To: References: Message-ID: <200503072306.59177.giannozz@nest.sns.it> On Monday 07 March 2005 18:59, Alcantara Ortigoza, Marisol wrote: > I've been trying to calculate phonon frequencies in Cu100 at M point > (using 18 atoms). I first did the self-consistent calculation using the > relaxed postions of the surface, then a non-self consistent calculation > using calculation = 'phonon' and specifying the q-vector in &PHONONS, > at this point I got extremely high or even undefined ( ***** ) forces, forces in this case are meaningless and should not be calculated. > from davcio : error # 20 > i/o error in davcio Look carefully at the examples (3, 5, 6, 7) of phonon calculations. Remove everything in the scratch directory and start from the beginning. Check that both the scf and the non-scf calculations have actually written their files to the scratch directory. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From leprosito at chemist.com Mon Mar 7 23:27:24 2005 From: leprosito at chemist.com (Diego Moreno) Date: Mon, 07 Mar 2005 17:27:24 -0500 Subject: [Pw_forum] calculation of properties Message-ID: <20050307222724.E6373164005@ws1-4.us4.outblaze.com> Dear all I'm hoping to calculate the properties for CuSe is posible in PWSCF Can any kind soul please help? thank you all! Diego Moreno Estudiante de Quimica Universidad Nacional de Colombia -- ___________________________________________________________ Sign-up for Ads Free at Mail.com http://promo.mail.com/adsfreejump.htm From leprosito at chemist.com Mon Mar 7 23:29:09 2005 From: leprosito at chemist.com (Diego Moreno) Date: Mon, 07 Mar 2005 17:29:09 -0500 Subject: [Pw_forum] calculation of properties Message-ID: <20050307222909.DF894164005@ws1-4.us4.outblaze.com> Dear all I'm hoping to calculate the thermodynamical properties (formation entropy ....), for CuSe is posible in PWSCF?. Can any kind soul please help? thank you all! Diego Moreno Estudiante de Quimica Universidad Nacional de Colombia -- ___________________________________________________________ Sign-up for Ads Free at Mail.com http://promo.mail.com/adsfreejump.htm From alcantar at phys.ksu.edu Tue Mar 8 04:21:35 2005 From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol) Date: Mon, 7 Mar 2005 21:21:35 -0600 Subject: [Pw_forum] ERROR IN PHONON CALCULATION. Message-ID: Dear Paolo Gianozzi, Thanks for replying. I restarted from the very beginning, the scf calculation with a completely new (empty) temporal output directory, then I did the non-self-consistent calculation; at the end, it still showed the warning : " WARNING: 1 eigenvalues not converged " I was using mixing beta = 0.1 . The output files were there. But the same error resulted when I ran ph.x So, I started - again - from the very beginning but this time I changed the diagonalization method to 'conjugated-gradient' for the non-self-consistent calculation and no problem about convergency showed up at the end of the band-structure calculation (I did not care about forces because of what you said). Anyway, now it is running OK. Thank you very much. Marisol Alcantara Ortigoza. -----Original Message----- From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf Of Paolo Giannozzi Sent: Monday, March 07, 2005 4:07 PM To: pw_forum at pwscf.org Subject: Re: [Pw_forum] ERROR IN PHONON CALCULATION. On Monday 07 March 2005 18:59, Alcantara Ortigoza, Marisol wrote: > I've been trying to calculate phonon frequencies in Cu100 at M point > (using 18 atoms). I first did the self-consistent calculation using > the relaxed postions of the surface, then a non-self consistent > calculation using calculation = 'phonon' and specifying the q-vector > in &PHONONS, at this point I got extremely high or even undefined ( > ***** ) forces, forces in this case are meaningless and should not be calculated. > from davcio : error # 20 > i/o error in davcio Look carefully at the examples (3, 5, 6, 7) of phonon calculations. Remove everything in the scratch directory and start from the beginning. Check that both the scf and the non-scf calculations have actually written their files to the scratch directory. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum From degironc at sissa.it Tue Mar 8 08:46:54 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 08 Mar 2005 08:46:54 +0100 Subject: [Pw_forum] calculation of properties References: <20050307222909.DF894164005@ws1-4.us4.outblaze.com> Message-ID: <422D586E.8040009@sissa.it> I think you can. Cu-Se looks like a system with many phases and various stoichiometry (CuSe,Cu2Se, Cu3Se2,...) Is your system oredered or disordered ? What kind of entropy are you looking for ? vibrational or conformational ? In order to get reasonable band structure you may need some LDA+U trick. Stefano de Gironcoli Diego Moreno wrote: >Dear all >I'm hoping to calculate the thermodynamical properties >(formation entropy ....), for CuSe is posible in PWSCF?. >Can any kind soul please help? > >thank you all! > > > > Diego Moreno > Estudiante de Quimica >Universidad Nacional de Colombia > > > > From giannozz at nest.sns.it Tue Mar 8 09:07:35 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 8 Mar 2005 09:07:35 +0100 Subject: [Pw_forum] ERROR IN PHONON CALCULATION. In-Reply-To: References: Message-ID: <200503080907.35857.giannozz@nest.sns.it> On Tuesday 08 March 2005 04:21, Alcantara Ortigoza, Marisol wrote: > at the end, it still showed the warning : > " WARNING: 1 eigenvalues not converged " it is usually irrelevant > I was using mixing beta = 0.1 non-svcf calculations do not use mixing > So, I started - again - from the very beginning but this time I changed > the diagonalization method to 'conjugated-gradient' for the > non-self-consistent calculation and no problem about convergency showed > up at the end of the band-structure calculation (I did not care about > forces because of what you said). Anyway, now it is running OK. so there was an error - not a warning: an error - in the run with Davidson diagonalization Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From cvasse at fy.chalmers.se Mon Mar 7 17:21:11 2005 From: cvasse at fy.chalmers.se (Vasile Chis) Date: Mon, 07 Mar 2005 17:21:11 +0100 Subject: [Pw_forum] ph.x max_irr_dim Message-ID: <422C7F77.7090302@fy.chalmers.se> Hi, I have a problem with ph.x.......when I try to calculate phonons at a q-point near Gamma, I get the following message: task # 8 from set_irr : error # 0 npert > max_irr_dim And I also got it once at the Gamma point calculation of the phonons. I'm using the latest version of the pw-scf code. I have searched the pw-forum, but I haven't seen anyone else with this problem. I thank you for your replies. -- __________________________________ Vasile Chis Interface Modelling Group Department of Physics G?teborgs Universitet __________________________________ From eyvaz_isaev at yahoo.com Wed Mar 9 10:56:21 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 9 Mar 2005 01:56:21 -0800 (PST) Subject: [Pw_forum] ph.x max_irr_dim In-Reply-To: <422C7F77.7090302@fy.chalmers.se> Message-ID: <20050309095621.15628.qmail@web60304.mail.yahoo.com> Hi Vasile, I am aware of this error. It comes from phcom.f90. You can increase max_irr_dim parameter and the recompile PH. The parameter defines maximum allowed number of degeneracy of modes. Fore some reason you have more than 4-fold degenerate modes. max_irr_dim=4 is accepted by default. Bests, Eyvaz. --- Vasile Chis wrote: > Hi, > > I have a problem with ph.x.......when I try to > calculate phonons at a > q-point near Gamma, I get the following message: > > task # 8 > from set_irr : error # 0 > npert > max_irr_dim > > And I also got it once at the Gamma point > calculation of the phonons. > I'm using the latest version of the pw-scf code. > > I have searched the pw-forum, but I haven't seen > anyone else with this > problem. > > I thank you for your replies. > > -- > __________________________________ > Vasile Chis > Interface Modelling Group > Department of Physics > G?teborgs Universitet > __________________________________ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From quevedin at gmail.com Wed Mar 9 13:31:43 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 9 Mar 2005 13:31:43 +0100 Subject: [Pw_forum] Error in example 22 Message-ID: <2ebe300a0503090431e8d5b8a@mail.gmail.com> Hi to all when running example 22 I get this cryptic error message: from cdiaghg : error # 31 info =/= 0 What can I do? Thanks in advance From suriano at sissa.it Wed Mar 9 13:42:52 2005 From: suriano at sissa.it (Antonio Suriano) Date: Wed, 09 Mar 2005 13:42:52 +0100 Subject: [Pw_forum] Oxygen PW91 pseudopotential and platinum PBE pseudopotential Message-ID: <422EEF4C.7030909@sissa.it> Hi i have generated using van der bilt code a Pw91 Oxygen pseudo and a Pbe platinum pseudo. I have used the input files provided with the package and suited for PBE oxygen and PW91 platinum, just changing the exchange type. I was said that this is the standard procedure. For test purpose i'd like to know is someone of you has a well tested PW91 oxygen or PBE platinum. Thank you From eyvaz_isaev at yahoo.com Wed Mar 9 14:24:35 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 9 Mar 2005 05:24:35 -0800 (PST) Subject: [Pw_forum] Error in example 22 In-Reply-To: <2ebe300a0503090431e8d5b8a@mail.gmail.com> Message-ID: <20050309132435.3508.qmail@web60302.mail.yahoo.com> Hi, You can try another diagonalization schem, conjugate-gradient or diis method. diagonalization='your_choice' Davidson method is used by default. Bests, Eyvaz. --- Lucas Fernandez Seivane wrote: > Hi to all > > when running example 22 I get this cryptic error > message: > > from cdiaghg : error # 31 > info =/= 0 > > What can I do? > > Thanks in advance > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From leoant21 at hotmail.com Wed Mar 9 15:02:01 2005 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Wed, 09 Mar 2005 14:02:01 +0000 Subject: [Pw_forum] Question on K-points and plotband.x Message-ID: Dear PWSCF user: I try to do some calculation on band structure of MgB2 following example05, but I have got some trouble. First I do a scf calculation using auto generated 30*30*30 k-grids and then I do a nscf calculation by selecting 20 k-points along following path:(0 0 0)-->(0 0 0.5)-->(0 0.5 0.5) -->(0 0.5 0)-->(0 0 0) with weights selected arbitrarily and get a .dat file. However when I want to transform the .dat file into .ps file by plotband.x(plotband.in file follows that of exampel05), there goes an error like this: "forrtl:severe(59):list-directed I/O syntax error, unit 5, file stdin Image PC Routine Line Source plotband.x 08243754 Unknown Unknown Unknown stack trace terminated abnormally You have new mail in /var/spool/mail/root" but there is a .xmgr file and an empty .ps file. Would someone plz tell me where may be the problem. And further more, I want to know how to get weights of k-points used in input file when one want to plot band along specific k path. _________________________________________________________________ ???? MSN Explorer: http://explorer.msn.com/lccn/ From quevedin at gmail.com Wed Mar 9 15:58:40 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 9 Mar 2005 15:58:40 +0100 Subject: [Pw_forum] Error in example 22 In-Reply-To: <20050309132435.3508.qmail@web60302.mail.yahoo.com> References: <2ebe300a0503090431e8d5b8a@mail.gmail.com> <20050309132435.3508.qmail@web60302.mail.yahoo.com> Message-ID: <2ebe300a0503090658197f73bb@mail.gmail.com> In fact it is very bizarre, since at home (win XP +g95) it worked without any nuisance, but at work (sarge + ifort8 + icc (untested) ) it failed the same test, so now I am recompling with gcc instead of icc Thanks On Wed, 9 Mar 2005 05:24:35 -0800 (PST), Eyvaz Isaev wrote: > Hi, > > You can try another diagonalization schem, > conjugate-gradient or diis method. > > diagonalization='your_choice' > > Davidson method is used by default. > > Bests, > Eyvaz. > > --- Lucas Fernandez Seivane > wrote: > > > Hi to all > > > > when running example 22 I get this cryptic error > > message: > > > > from cdiaghg : error # 31 > > info =/= 0 > > > > What can I do? > > > > Thanks in advance > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > __________________________________ > Celebrate Yahoo!'s 10th Birthday! > Yahoo! Netrospective: 100 Moments of the Web > http://birthday.yahoo.com/netrospective/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From eyvaz_isaev at yahoo.com Wed Mar 9 16:06:35 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 9 Mar 2005 07:06:35 -0800 (PST) Subject: [Pw_forum] Question on K-points and plotband.x In-Reply-To: Message-ID: <20050309150635.27657.qmail@web60302.mail.yahoo.com> Hi, Perhaps my mail is not direct answer to your questions. First, 30x30x30 k-mesh for scf calculations for HCP lattice is very large, I guess. More likely, you have very good computers. Second, I never used (sorry to developers!!!) plotband.x. For this purpose I use my own program which can draw band structure using scf and band files produced by pw.x and additional information on high symmetry points. There is a script to get final PS-file using Gnuplot. No changes of scf and band files are required for the program which is now completely rewritten. If you like to try it I can send it to you. 20 k-points: I suggest, just for test case. More k-points should be used in order to get a reliable band structure. The last, no weight of k-point is used for band structute calculations. So, you can set equal weights for all k-points. Bests, Eyvaz. --- ?? ???? wrote: > Dear PWSCF user: > I try to do some calculation on band structure of > MgB2 following > example05, but I have got some trouble. > First I do a scf calculation using auto generated > 30*30*30 k-grids and > then I do a nscf calculation by selecting 20 > k-points along following > path:(0 0 0)-->(0 0 0.5)-->(0 0.5 0.5) > -->(0 0.5 0)-->(0 0 0) with weights selected > arbitrarily and get a .dat > file. However when I want to transform the .dat file > into .ps file by > plotband.x(plotband.in file follows that of > exampel05), there goes an error > like this: > "forrtl:severe(59):list-directed I/O syntax > error, unit 5, file stdin > Image PC Routine Line > Source > plotband.x 08243754 Unknown Unknown > Unknown > stack trace terminated abnormally > You have new mail in /var/spool/mail/root" but > there is a .xmgr file > and an empty .ps file. Would someone plz tell me > where may be the problem. > And further more, I want to know how to get > weights of k-points used in > input file when one want to plot band along specific > k path. > > _________________________________________________________________ > ???????? MSN Explorer: > http://explorer.msn.com/lccn/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From eyvaz_isaev at yahoo.com Wed Mar 9 16:17:46 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 9 Mar 2005 07:17:46 -0800 (PST) Subject: [Pw_forum] Error in example 22 In-Reply-To: <2ebe300a0503090658197f73bb@mail.gmail.com> Message-ID: <20050309151746.54052.qmail@web60310.mail.yahoo.com> Did you try it on other Linux-based systems? As it is mentioned on Debian homepage, "sarge" is on testing stage now. Bests, Eyvaz. --- Lucas Fernandez Seivane wrote: > In fact it is very bizarre, since at home (win XP > +g95) it worked > without any nuisance, but at work (sarge + ifort8 + > icc (untested) ) > it failed the same test, so now I am recompling with > gcc instead of > icc > > Thanks > > On Wed, 9 Mar 2005 05:24:35 -0800 (PST), Eyvaz Isaev > wrote: > > Hi, > > > > You can try another diagonalization schem, > > conjugate-gradient or diis method. > > > > diagonalization='your_choice' > > > > Davidson method is used by default. > > > > Bests, > > Eyvaz. > > > > --- Lucas Fernandez Seivane > > wrote: > > > > > Hi to all > > > > > > when running example 22 I get this cryptic error > > > message: > > > > > > from cdiaghg : error # 31 > > > info =/= 0 > > > > > > What can I do? > > > > > > Thanks in advance > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > __________________________________ > > Celebrate Yahoo!'s 10th Birthday! > > Yahoo! Netrospective: 100 Moments of the Web > > http://birthday.yahoo.com/netrospective/ > > _______________________________________________ > > 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 > __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From swblelia at sw.ehu.es Wed Mar 9 17:01:50 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Wed, 09 Mar 2005 17:01:50 +0100 Subject: [Pw_forum] example05 Message-ID: <422F1DEE.3040309@sw.ehu.es> Hello all! I want to make a band structure plot and from example05 I don't understand some lines Can somebody tell me what are the following numbers for? # plotband.x cat > si.plotband.in << EOF sibands.dat -6.0 10 <------------------------------- ????? sibands.xmgr sibands.ps 6.255 <-------------------------------------?????? 1.0 6.255 <----------------------------------- ?????????? EOF $ECHO " running plotband.x to generate sibands.ps...\c" $PLOTBAND_COMMAND < si.plotband.in > si.plotband.out $ECHO " done" Thank you very much From Giovanni.Cantele at na.infn.it Wed Mar 9 17:30:13 2005 From: Giovanni.Cantele at na.infn.it (Giovanni Cantele) Date: Wed, 09 Mar 2005 17:30:13 +0100 Subject: [Pw_forum] example05 In-Reply-To: <422F1DEE.3040309@sw.ehu.es> References: <422F1DEE.3040309@sw.ehu.es> Message-ID: <422F2495.8010907@na.infn.it> Aritz Leonardo wrote: > Hello all! > > I want to make a band structure plot and from example05 I don't > understand some lines > Can somebody tell me what are the following numbers for? > > # plotband.x > cat > si.plotband.in << EOF > sibands.dat > -6.0 10 <------------------------------- ????? > sibands.xmgr > sibands.ps > 6.255 <-------------------------------------?????? > 1.0 6.255 <----------------------------------- ?????????? > EOF > $ECHO " running plotband.x to generate sibands.ps...\c" > $PLOTBAND_COMMAND < si.plotband.in > si.plotband.out > $ECHO " done" > > > Thank you very much > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum If you try to run interactively plotband.x, instead of passing the needed input parameters within the file you get: input file > bands.in ******************* Reading 30 bands at 21 k-points Range:-18.7100 8.4070eV Emin, Emax > -18.7100 8.4070 ******************* high-symmetry point: 0.5000 0.5000 0.5000 high-symmetry point: 0.0000 0.0000 0.0000 high-symmetry point: 0.0000 0.0000 0.5000 high-symmetry point: 0.0000 0.5000 0.5000 high-symmetry point: 0.0000 0.0000 0.0000 output file (xmgr) > prova.xmgr ******************* bands in xmgr format written to file prova.xmgr output file (ps) > prova.ps ******************* Efermi > 0.0 ******************* deltaE, reference E (for tics) 0.1 0.0 ******************* bands in PostScript format written to file prova.ps the lines I marked with * are the ones corresponding to the input file you find in example05, If I'm right. So: -6.0 10 <------------------------------- ????? Energy range to be plotted (Emin, Emax) 6.255 <-------------------------------------?????? Fermi energy 1.0 6.255 <----------------------------------- ?????????? deltaE (tics in the ps file) and reference E I guess that if you use 0.0 for both Efermi and reference E, the bands are plotted as they are, with no shift. Giovanni -- Dr. Giovanni Cantele INFM-Coherentia and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. G Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: Giovanni.Cantele at na.infn.it Web: http://people.na.infn.it/~cantele From eyvaz_isaev at yahoo.com Wed Mar 9 17:42:32 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 9 Mar 2005 08:42:32 -0800 (PST) Subject: [Pw_forum] example05 In-Reply-To: <422F1DEE.3040309@sw.ehu.es> Message-ID: <20050309164233.18305.qmail@web60303.mail.yahoo.com> > -6.0 10 <------------------------------- ????? Starting (E_min) and end point (E_max) for band structure mapping. Look at your bands file for these energies, at least, for E_min. E_max should be larger than the Fermi level (see also below). > 6.255 <-------------------------------------?????? This is the Fermi level or the last filled band for semiconductors and insulators. Look at E(4) for Si in sibands.dat. > 1.0 6.255 <----------------------------------- The first number means that energy labels (Y-axis) will be marked in 1eV. The second one is a referency energy with respect to which tics are marked. I suggest it always should be the same as the Fermi level. Hope it helps. Bests, Eyvaz. __________________________________ Celebrate Yahoo!'s 10th Birthday! Yahoo! Netrospective: 100 Moments of the Web http://birthday.yahoo.com/netrospective/ From giannozz at nest.sns.it Wed Mar 9 17:52:14 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 9 Mar 2005 17:52:14 +0100 (CET) Subject: [Pw_forum] Error in example 22 In-Reply-To: <2ebe300a0503090431e8d5b8a@mail.gmail.com> References: <2ebe300a0503090431e8d5b8a@mail.gmail.com> Message-ID: On Wed, 9 Mar 2005, Lucas Fernandez Seivane wrote: > when running example 22 I get this cryptic error message: > > from cdiaghg : error # 31 > info =/= 0 cryptic maybe, but not unheard of: search the archives of pw_forum for "cdiaghg" and you will find several questions (and some answers) about this error. Also, in the manual there is a specific item. Paolo From giannozz at nest.sns.it Wed Mar 9 17:53:59 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 9 Mar 2005 17:53:59 +0100 (CET) Subject: [Pw_forum] Error in example 22 In-Reply-To: <2ebe300a0503090658197f73bb@mail.gmail.com> References: <2ebe300a0503090431e8d5b8a@mail.gmail.com> <20050309132435.3508.qmail@web60302.mail.yahoo.com> <2ebe300a0503090658197f73bb@mail.gmail.com> Message-ID: > In fact it is very bizarre, since at home (win XP +g95) it worked win XP + g95 ? are you running espresso on Windows ? Paolo From g.ballabio at cineca.it Wed Mar 9 17:56:17 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Wed, 9 Mar 2005 17:56:17 +0100 (MET) Subject: [Pw_forum] Error in example 22 In-Reply-To: <20050309151746.54052.qmail@web60310.mail.yahoo.com> (from eyvaz_isaev@yahoo.com on Wed Mar 9 16:17:46 2005) References: <20050309151746.54052.qmail@web60310.mail.yahoo.com> Message-ID: <1110387376l.32215l.0l@pc-ballabio> On 03/09/05 16:17:46, Eyvaz Isaev wrote: > Did you try it on other Linux-based systems? > As it is mentioned on Debian homepage, "sarge" is on > testing stage now. > --- Lucas Fernandez Seivane > wrote: > > > In fact it is very bizarre, since at home (win XP > > +g95) it worked > > without any nuisance, but at work (sarge + ifort8 + > > icc (untested) ) > > it failed the same test, so now I am recompling with > > gcc instead of > > icc > > > > when running example 22 I get this cryptic error > > > > message: > > > > > > > > from cdiaghg : error # 31 > > > > info =/= 0 I've been running Espresso on Sarge with Intel compilers for more than one year and never had problems related to the operating system. That error means that a Lapack diagonalization routine is failing, most likely because it received incorrect input. You don't mention whether you are using the Intel MKL library (Lapack replacement) together with Intel compilers. I'm using ifort and icc 8.1 and MKL 7.2, and example22 runs fine for me. MKL is free for non-commercial users. Download and install it, then reconfigure and recompile Espresso and it'll autodetect it. Gerardo From giannozz at nest.sns.it Wed Mar 9 18:02:46 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 9 Mar 2005 18:02:46 +0100 (CET) Subject: [Pw_forum] Question on K-points and plotband.x In-Reply-To: References: Message-ID: > "forrtl:severe(59):list-directed I/O syntax error, unit 5, file stdin this is the unix way to say "your input data is wrong". Look at the content of the input file, or even better, run it interactively Paolo From giannozz at nest.sns.it Wed Mar 9 18:07:00 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 9 Mar 2005 18:07:00 +0100 (CET) Subject: [Pw_forum] Question on K-points and plotband.x In-Reply-To: References: Message-ID: On Wed, 9 Mar 2005, Paolo Giannozzi wrote: > > > "forrtl:severe(59):list-directed I/O syntax error, unit 5, file stdin > > this is the unix way to say "your input data is wrong". Look at the > content of the input file, or even better, run it interactively argh...let me recast the last sentence into a more meaningful form: "Look at the content of the input file, or even better, provide input data for plotband.x interactively (at the terminal)" Paolo From quevedin at gmail.com Wed Mar 9 19:04:44 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 9 Mar 2005 19:04:44 +0100 Subject: [Pw_forum] Error in example 22 In-Reply-To: References: <2ebe300a0503090431e8d5b8a@mail.gmail.com> <20050309132435.3508.qmail@web60302.mail.yahoo.com> <2ebe300a0503090658197f73bb@mail.gmail.com> Message-ID: <2ebe300a050309100418aeed22@mail.gmail.com> I have tried pwscf, and the results are ok (at least the diffs with the reference results) About the mkl, I am using it, and the version rpm -qa reports is intel-mkl-7.0p-17, which may be buggy. I will try to update ASAP thanks again On Wed, 9 Mar 2005 17:53:59 +0100 (CET), Paolo Giannozzi wrote: > > > In fact it is very bizarre, since at home (win XP +g95) it worked > > win XP + g95 ? are you running espresso on Windows ? > > Paolo > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From quevedin at gmail.com Wed Mar 9 19:06:02 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 9 Mar 2005 19:06:02 +0100 Subject: [Pw_forum] Error in example 22 In-Reply-To: <2ebe300a050309100418aeed22@mail.gmail.com> References: <2ebe300a0503090431e8d5b8a@mail.gmail.com> <20050309132435.3508.qmail@web60302.mail.yahoo.com> <2ebe300a0503090658197f73bb@mail.gmail.com> <2ebe300a050309100418aeed22@mail.gmail.com> Message-ID: <2ebe300a0503091006743addb@mail.gmail.com> > I have tried pwscf, and the results are ok (at least the diffs with > the reference results) I meant in WinXP + g95. Sorry for the lack of context quoting From quevedin at gmail.com Wed Mar 9 19:23:09 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 9 Mar 2005 19:23:09 +0100 Subject: [Pw_forum] Error in example 22 In-Reply-To: <1110387376l.32215l.0l@pc-ballabio> References: <20050309151746.54052.qmail@web60310.mail.yahoo.com> <1110387376l.32215l.0l@pc-ballabio> Message-ID: <2ebe300a05030910233c4b6263@mail.gmail.com> I tested it in another computer, where I have mkl 7.2, and pwscf worked fine! It was, as you suggested, some problem with an old version of mkl. On Wed, 9 Mar 2005 17:56:17 +0100 (MET), Gerardo Ballabio wrote: > On 03/09/05 16:17:46, Eyvaz Isaev wrote: > > Did you try it on other Linux-based systems? > > As it is mentioned on Debian homepage, "sarge" is on > > testing stage now. > > > --- Lucas Fernandez Seivane > > wrote: > > > > > In fact it is very bizarre, since at home (win XP > > > +g95) it worked > > > without any nuisance, but at work (sarge + ifort8 + > > > icc (untested) ) > > > it failed the same test, so now I am recompling with > > > gcc instead of > > > icc > > > > > > when running example 22 I get this cryptic error > > > > > message: > > > > > > > > > > from cdiaghg : error # 31 > > > > > info =/= 0 > > I've been running Espresso on Sarge with Intel compilers for more > than one year and never had problems related to the operating system. > > That error means that a Lapack diagonalization routine is failing, > most likely because it received incorrect input. > > You don't mention whether you are using the Intel MKL library (Lapack > replacement) together with Intel compilers. I'm using ifort and icc > 8.1 and MKL 7.2, and example22 runs fine for me. > > MKL is free for non-commercial users. Download and install it, then > reconfigure and recompile Espresso and it'll autodetect it. > > Gerardo > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From swblelia at sw.ehu.es Thu Mar 10 15:20:11 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Thu, 10 Mar 2005 15:20:11 +0100 Subject: [Pw_forum] about the parameter beta Message-ID: <4230579B.3070906@sw.ehu.es> Hi!! One simple question: A big value of beta means a small portion of the previous density? this is... n(i+1) = beta*n + (1-beta)*n(i) thanks a lot From kmineev at HotPOP.com Thu Mar 10 16:55:43 2005 From: kmineev at HotPOP.com (Konstantin Mineev) Date: Thu, 10 Mar 2005 18:55:43 +0300 Subject: [Pw_forum] proplem with PWgui Message-ID: <000101c52589$9d92d480$77c4000a@mineev> Hi. Please help me with my trouble. after being installed and loaded, my PWgui interface rejected to do any calculations. I loaded several examples, and clicked calculate, but the answer was the same^: "wrong # argument:shold be regsub ?switches? exp string SubSpec VarName". Does anybody know what does that mean? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050310/dfdae342/attachment.htm From eyvaz_isaev at yahoo.com Thu Mar 10 21:50:37 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 10 Mar 2005 12:50:37 -0800 (PST) Subject: [Pw_forum] proplem with PWgui In-Reply-To: 6667 Message-ID: <20050310205037.66719.qmail@web60310.mail.yahoo.com> Hi, Sorry, but this is not answer to question you posted. I would like just to note that there is more easier way to run some tests. Please look at the examples directory where you can find a lot of excellent examples. There are also provided scripts you can run directly on your computer. Bests, Eyvaz. --- Konstantin Mineev wrote: > Hi. > > Please help me with my trouble. > after being installed and loaded, my PWgui interface > rejected to do any > calculations. I loaded several examples, and clicked > calculate, but the > answer was the same^: "wrong # argument:shold be > regsub ?switches? exp > string SubSpec VarName". Does anybody know what does > that mean? > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From eyvaz_isaev at yahoo.com Thu Mar 10 22:13:52 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 10 Mar 2005 13:13:52 -0800 (PST) Subject: [Pw_forum] about the parameter beta In-Reply-To: 6667 Message-ID: <20050310211352.85634.qmail@web60304.mail.yahoo.com> Hi, As usual \rho_{n+1}(in) = (1-\alpha)\rho_{n}(in) + \alpha \rho_{n}(out). So, it seems, yes, that is. But one have to be careful, because the Broyden method is used by default for charge mixing. In this case the above mentioned mixing procedure is used just for a few initial iterations. Bests, Eyvaz. --- Aritz Leonardo wrote: > One simple question: A big value of beta means a > small portion of the previous density? > > this is... n(i+1) = beta*n + (1-beta)*n(i) > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From likedew at phys.ksu.edu Thu Mar 10 23:52:01 2005 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Thu, 10 Mar 2005 16:52:01 -0600 Subject: [Pw_forum] slab filling and interpolation IN PHONON CALCULATION. Message-ID: Dear users, I would like to know how to do interpolation and slab filling in PWSCF code. There must be a program in PWSCF for carrying out these methods. I always thank you all of you. Sampyo From tone.kokalj at ijs.si Fri Mar 11 11:01:36 2005 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Fri, 11 Mar 2005 11:01:36 +0100 Subject: [Pw_forum] proplem with PWgui In-Reply-To: <000101c52589$9d92d480$77c4000a@mineev> References: <000101c52589$9d92d480$77c4000a@mineev> Message-ID: <1110535296.6978.26.camel@localhost.localdomain> On Thu, 2005-03-10 at 18:55 +0300, Konstantin Mineev wrote: > Hi. > > Please help me with my trouble. > after being installed and loaded, my PWgui interface rejected to do > any calculations. I loaded several examples, and clicked calculate, > but the answer was the same^: "wrong # argument:shold be > regsub ?switches? exp string SubSpec VarName". Does anybody know what > does that mean? I guess you are using the source version of the PWgui, right? You have two options: (i) use the CVS version of the PWgui (there this error is fixed) (ii) cd to $PWGUI/src, and try to replace in file run.itcl the following line (should be around line 244): set head [regsub {\.(inp|in)$} $inpFile {}] with line: regsub {\.(inp|in)$} $inpFile {} head Best regards, Tone From giannozz at nest.sns.it Fri Mar 11 16:58:56 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 11 Mar 2005 16:58:56 +0100 Subject: [Pw_forum] ph.x max_irr_dim In-Reply-To: <422C7F77.7090302@fy.chalmers.se> References: <422C7F77.7090302@fy.chalmers.se> Message-ID: <200503111658.56693.giannozz@nest.sns.it> On Monday 07 March 2005 17:21, Vasile Chis wrote: > I have a problem with ph.x.......when I try to calculate phonons at a > q-point near Gamma, I get the following message: > > task # 8 > from set_irr : error # 0 > npert > max_irr_dim please provide a test job Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Mar 11 17:02:25 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 11 Mar 2005 17:02:25 +0100 Subject: [Pw_forum] rhoup > 1 issue In-Reply-To: References: <20050302131547.39407.qmail@web31110.mail.mud.yahoo.com> Message-ID: <200503111702.25217.giannozz@nest.sns.it> On Wednesday 02 March 2005 15:49, B.T. Hope wrote: > A relax calculation on a cobalt nano-wire with spin turned on is not > converging in one of the scf calculation steps. Reducing the mixing beta > and increasing the convergence threshold have no effect. > > In the output it tells me that a very large number of points have rhoup AND > rhodown less than zero. Is this the soucre of the problem? Indeed does this > matter? it depends. A very small negative charge in empty space does not matter. These messages might however signal that the cutoff for the charge density (or maybe also for the wavefunctions) is too small. Try to increase it. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From uncpark at physics.unc.edu Fri Mar 11 20:04:49 2005 From: uncpark at physics.unc.edu (Hyoungki Park) Date: Fri, 11 Mar 2005 14:04:49 -0500 Subject: [Pw_forum] compilation error SGI Message-ID: <4231EBD1.3090102@physics.unc.edu> Dear users, I am trying to compile ESPRESSO with SGI, and during the compilation I get a lot of this warning messages. ---------------------------------------------------- f90 -mips4 -64 -O2 -r10000 -r8 -I. -I../include -I../Modules -I../PW -I../PH -cpp -D__SGI -D__SGI64 -D__ORIGIN -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -c vloc_psi.f90 "../include/f_defs.h", line 319: warning(1047): macro redefined differently # define ZGEMM zgemm3m ^ -------------------------------------------------------------------------------------------------------- And finally at the end of the compilation I get this error message. ------------------------------------------------------------------------------------------------------- ../Modules/pseudo_types.o ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/readpseudo.o ../Modules/recvec.o ../Modules/shmem_include.o ../Modules/stick_base.o ../Modules/supercell.o ../Modules/uspp.o ../Modules/version.o ../Modules/wavefunctions.o -mips4 -64 ../flib/ptools.a ../flib/flib.a ../clib/clib.a -lmpi -lcomplib.sgimath ld64: ERROR 33 : Unresolved text symbol "zgemm3m_" -- 1st referenced by add_vuspsi.o. Use linker option -v to see when and which objects, archives and dsos are loaded. ld64: INFO 152: Output file removed because of error. *** Error code 2 (bu21)" ----------------------------------------------------------------------------------------------------------- I really want to try this program, so any help will be appreciated. Thanks, Hyoungki Park From emenendez at macul.ciencias.uchile.cl Fri Mar 11 21:09:45 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Fri, 11 Mar 2005 17:09:45 -0300 (CLST) Subject: [Pw_forum] problem with phonon in parallel Message-ID: Hello, I have a problem with the use of phonon in parallel. I can run pw.x with no apparent problem, but ph.x fails. For example, I run the example 06 step by step, mdo_mpi_fast /home/gonzalo/eariel/Compilaciones/Espresso/bin/pw.x < alas.scf.in >alas.scf.out mdo_mpi_fast /home/gonzalo/eariel/Compilaciones/Espresso/bin/ph.x < alas.phG.in > alas.phG.out and this is how the output of ph.x looks like: MPI_Recv: message truncated (rank 1, comm 4) %Really early problem Program PHONON v.2.1.2 starts ... Today is 11Mar2005 at 13:35: 9 Parallel version (MPI) Number of processors in use: 2 R & G space division: nprocp = 2 Ultrasoft (Vanderbilt) Pseudopotentials Reading file alas.save ... read complete Reading file alas.save ... read complete Planes per process (thick) : nr3 = 20 npp = 10 ncplane = 400 ....................................... Atomic displacements: There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done Rank (1, MPI_COMM_WORLD): Call stack within LAM: Rank (1, MPI_COMM_WORLD): - MPI_Recv() Rank (1, MPI_COMM_WORLD): - MPI_Bcast() Rank (1, MPI_COMM_WORLD): - MPI_Allreduce() Rank (1, MPI_COMM_WORLD): - main() and I receive this error message ----------------------------------------------------------------------------- One of the processes started by mpirun has exited with a nonzero exit code. This typically indicates that the process finished in error. If your process did not finish in error, be sure to include a "return 0" or "exit(0)" in your C code before exiting the application. PID 27484 failed on node n0 (1.1.2.3) with exit status 1. ----------------------------------------------------------------------------- mpirun failed with exit status 1 Will. This MPI problem is not always so evident. I also run with the option -npool 2. (there are two k-points in example 06). In this case the run begins ok Program PHONON v.2.1.2 starts ... Today is 11Mar2005 at 14:12:47 Parallel version (MPI) Number of processors in use: 2 K-points division: npool = 2 but it stops at the end Electric Fields Calculation iter # 1 total cpu time : 0.6 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.585E-05 iter # 2 total cpu time : 0.9 secs av.it.: 9.3 thresh= 0.242E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.742E-06 iter # 3 total cpu time : 1.2 secs av.it.: 9.3 thresh= 0.861E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.188E-08 iter # 4 total cpu time : 1.5 secs av.it.: 10.0 thresh= 0.433E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.120E-10 iter # 5 total cpu time : 1.8 secs av.it.: 9.3 thresh= 0.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.573E-12 End of electric fields calculation Dielectric constant in cartesian axis ( 27.811916498 0. ----------------------------------------------------------------------------- One of the processes started by mpirun has exited with a nonzero exit code. This typically indicates that the process finished in error. If your process did not finish in error, be sure to include a "return 0" or "exit(0)" in your C code before exiting the application. PID 27533 failed on node n1 (1.1.2.3) due to signal 11. ----------------------------------------------------------------------------- mpirun failed with exit status 11 I would appreciate any suggestion to locate the cause. Best regards Eduardo Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From giannozz at nest.sns.it Fri Mar 11 23:30:21 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 11 Mar 2005 23:30:21 +0100 Subject: [Pw_forum] compilation error SGI In-Reply-To: <4231EBD1.3090102@physics.unc.edu> References: <4231EBD1.3090102@physics.unc.edu> Message-ID: <200503112330.21597.giannozz@nest.sns.it> On Friday 11 March 2005 20:04, Hyoungki Park wrote: > I am trying to compile ESPRESSO with SGI, and during the compilation I > get a lot of this warning messages. > ---------------------------------------------------- > f90 -mips4 -64 -O2 -r10000 -r8 -I. -I../include -I../Modules > -I../PW -I../PH -cpp -D__SGI -D__SGI64 -D__ORIGIN -D__MPI -D__PARA > -D__FFTW -D__USE_INTERNAL_FFTW -c vloc_psi.f90 > "../include/f_defs.h", line 319: warning(1047): macro redefined differently > # define ZGEMM zgemm3m > [...] > And finally at the end of the compilation I get this error message. > [...] > ld64: ERROR 33 : Unresolved text symbol "zgemm3m_" -- 1st referenced > by add_vuspsi.o. remove the line # define ZGEMM zgemm3m from include/f_defs.h and recompile. Paolo From emenendez at macul.ciencias.uchile.cl Sat Mar 12 16:28:47 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Sat, 12 Mar 2005 12:28:47 -0300 (CLST) Subject: [Pw_forum] matdyn error Message-ID: Hello, I have calculated a phonon band diagram using a 5x5x1 q-points mesh. It is slightly different from a published one that was calculated using the force-constants method using in 1x1x1 supercell (i.e., no supercell at all). Then, in order to compare, I tried to calculate the phonon band with ESPRESSO 2.1.2 using a 1x1x1 q-point mesh (i.e. only gamma point.) I generated the force constants file, which heads tisic111.fc 3 12 4 5.7778399 0.0000000 5.7640220 0.0000000 0.0000000 0.0000000 1 'Ti ' 43624.5074822987 2 'Si ' 25596.2050112520 3 'C ' 10946.2315865854 1 1 0.0000000 0.0000000 0.0000000 2 1 0.0000000 0.0000000 2.8820110 3 1 0.5000005 0.2886748 0.7810250 4 1 -0.0000005 0.5773506 3.6630360 5 1 -0.0000005 0.5773506 4.9829970 6 1 0.5000005 0.2886748 2.1009860 7 2 0.0000000 0.0000000 1.4410055 8 2 0.0000000 0.0000000 4.3230165 9 3 -0.0000005 0.5773506 0.4161624 10 3 0.5000005 0.2886748 3.2981734 11 3 0.5000005 0.2886748 5.3478596 12 3 -0.0000005 0.5773506 2.4658486 F 1 1 1 1 1 1 1 1 1 1 2.71801440000E-01 .....etc and then run matdyn with the input &input asr=.true.,dos=.false.,ntyp=3, amass(1)=47.8671, amass(2)=28.0855, amass(3)=12.01078, flfrc='tisic111.fc', flfrq='tisic.freq' / 459 0.000 0.000 0.000 0.000 0.000 0.00510295 ....etc and matdyn stops with this error 0.900000000000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from frc_blk : error # 1 wrong total_weight %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 2 What happens here? I tried with the example 06 (AlAs) and only gamma point, and it works. I also tried to specify a general lattice with ibrav=14, that is, changing the first line of the force-constant file as follows 3 12 14 5.7778399 1.0000000 5.7640220 1.0000000 1.0000000 -0.5000000 instead of 3 12 4 5.7778399 0.0000000 5.7640220 0.0000000 0.0000000 0.000000 In this case I found a different error in matdyn: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from q_gen : error # 1 probably nr1,nr2,nr3 too small %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 2 Thanks, Eduardo Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From aaron at chips.ncsu.edu Sun Mar 13 11:29:10 2005 From: aaron at chips.ncsu.edu (aaron at chips.ncsu.edu) Date: Sun, 13 Mar 2005 05:29:10 -0500 (EST) Subject: [Pw_forum] question about special points of Brillouin zone In-Reply-To: <200503130050.j2D0o7t7017298@mail.ihep.ac.cn> Message-ID: Maybe this one could answer your question, http://cst-www.nrl.navy.mil/bind/kpts/hex/index.html > I want calculate the phonon of hexagonal structure, and who could > tell me the coordinates in reciprocal space of the special points on > Brillouin zone boundary, such as M, K, A, H, and L. From hushujun at mail.sdu.edu.cn Mon Mar 14 04:22:27 2005 From: hushujun at mail.sdu.edu.cn (Shujun Hu) Date: Mon, 14 Mar 2005 11:22:27 +0800 Subject: [Pw_forum] spin-polarized calculation and Magnetic Moment Message-ID: <310770547.06596@mail.sdu.edu.cn> Dear Drs, I have a question about the spin-polarized calculation. How can i get the magnetic momnet of each atom which is specified an initio moment in the input file, as in the output file only totle and absolute moment is given? And i suggest that developer of ESPRESSO package add more time information during the running of pw.x. As lots of people calculating a large system and more than 10k seconds for a iteration, one wants to know that when the last iteration ends, and the average time of the early iterations. With such information one can evaluate the process. Best wishes. Shujun Hu From jaita at jncasr.ac.in Mon Mar 14 04:59:47 2005 From: jaita at jncasr.ac.in (Jaita Paul) Date: Mon, 14 Mar 2005 09:29:47 +0530 (IST) Subject: [Pw_forum] pw.x(relax calculation) Message-ID: <49723.202.41.111.151.1110772787.squirrel@202.41.111.151> hi everyone, i was running 'relax' calculations and it was in the 'restart' mode when in the first set of electronic iterations it came up with the following: iteration # 15 ecut= 20.00 ryd beta=0.10 Davidson diagonalization (with overlap) ethr = 2.89E-07, avg # of iterations = 6.1 total energy = -4323.57959208 ryd estimated scf accuracy < 0.00047466 ryd total cpu time spent up to now is 493466.18 secs iteration # 16 ecut= 20.00 ryd beta=0.10 Davidson diagonalization (with overlap) integrated charge = 695.39908513 total energy = -4106.65818160 ryd estimated scf accuracy < 227.38990399 ryd total cpu time spent up to now is 531111.99 secs ethr = 6.74E-08, avg # of iterations = 7.7 why did this happen? the energy changes drastically. one more problem encountered was: Initial potential from superposition of free atoms starting charge = 703.53844 Starting wfc are atomic this is supposed to be read from Au.rho.but it does not do so. the version used was 2.0.1 any help would be highly appreciated. best regards, Jaita From nitya at iitk.ac.in Mon Mar 14 14:44:01 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Mon, 14 Mar 2005 19:14:01 +0530 (IST) Subject: [Pw_forum] VASP Pseudopotential. In-Reply-To: Message-ID: Hi, I want to convert pseudopotential of VASP to use in PwScf calculation. Is there a utility to do it? with best regards. Nitya From eyvaz_isaev at yahoo.com Mon Mar 14 08:37:12 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Sun, 13 Mar 2005 23:37:12 -0800 (PST) Subject: [Pw_forum] VASP Pseudopotential. In-Reply-To: 6667 Message-ID: <20050314073713.96236.qmail@web60308.mail.yahoo.com> Hi, There is no utility to do it. I would like again to note that VASP and its pseudopotentials are commercial product. Are you sure that you do not violate Copyright converting and using them? Bests, Eyvaz. --- Nitya Nath wrote: > > Hi, > > I want to convert pseudopotential of VASP to use in > PwScf calculation. > Is there a utility to do it? > with best regards. > Nitya > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Make Yahoo! your home page http://www.yahoo.com/r/hs From giannozz at nest.sns.it Mon Mar 14 09:28:18 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 14 Mar 2005 09:28:18 +0100 Subject: [Pw_forum] spin-polarized calculation and Magnetic Moment In-Reply-To: <310770547.06596@mail.sdu.edu.cn> References: <310770547.06596@mail.sdu.edu.cn> Message-ID: <200503140928.18628.giannozz@nest.sns.it> On Monday 14 March 2005 04:22, Shujun Hu wrote: > How can i get then magnetic moment of each atom which is specified > an initio moment in the input file, as in the output file only total and > absolute moment is given? you can project the charge density over atomic orbitals (code "projwfc.x") > And i suggest that developer of ESPRESSO package add more time > information during the running of pw.x. As lots of people calculating a > large system and more than 10k seconds for a iteration, one wants to > know that when the last iteration ends > and the average time of the early iterations. the time spent in each scf iteration is printed, but it varies a lot from iteration to iteration; moreover the number of needed scf iterations is quite unpredictable Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From quevedin at gmail.com Mon Mar 14 16:30:44 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Mon, 14 Mar 2005 16:30:44 +0100 Subject: [Pw_forum] [OT] Last update Intel Compiler Message-ID: <2ebe300a0503140730c0ac26c@mail.gmail.com> Hi, it was just to check if somebody else is having problems with intel fortran Build 20050207Z release l_fc_pc_8.1.024. I had some weird problems related to building siesta and SAVE commands, and I just wanted to share my experience in case it is useful. From giacomo.saielli at unipd.it Mon Mar 14 16:45:09 2005 From: giacomo.saielli at unipd.it (Giacomo Saielli) Date: Mon, 14 Mar 2005 16:45:09 +0100 Subject: [Pw_forum] forces NaNQ Message-ID: <4235B185.1060107@unipd.it> Dear users and developers, I am trying an MD simulation using cp.x. The starting config. is taken from the final config. of a classical MD. At first I minimize the electronic wave function for some timesteps (e.g. 50) using steepest descent, then I switch to damp, calculating the damping factor as indicated in the manual. I noted that, as soon as I used the damp option, forces on some atoms become NaNQ (at CINECA IBM SP4, aix 5.2). I also noted that the same forces calculated with the option steepest descent in the preceeding run are very high during the minimization of the wave function, of the order of 10+3 or more. I suspect this has to do with some inappropriate internal (stretching and/or bending) force field parameters used in the classical MD run. However, surprisingly, the 2nd minimization using damp actually converged! (see the output below) The first question is if this behaviour is expected, I mean if in case of out-of-equilibrium ionic positions one might have problems in minimizing the electronic wave function using 'damp' option. If it is not expected I would like to know your opinion about what other sources of problems I might have in my system. Since I would like to minimize the wave function, then the ionic position, and, eventually start the MD cp.x run all with espresso, if this behaviour is expected, which is the best way to minimize the wave function in order to avoid NaNQ forces? Continuing with the option steepest descent up to the end or there is some other possibility? Thank you very much for your for your help. I include here the input file and an excerpt of the output best wishes, Giacomo ----- INPUT------ &control title = '', calculation = 'cp', restart_mode = 'from_scratch', ndr = 51, ndw = 51, nstep = 50, iprint = 1, isave = 1, tstress = .TRUE., tprnfor = .TRUE., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-5, prefix = '', pseudo_dir='', outdir='', wf_collect=.TRUE., / &system ibrav = 14, celldm(1) = 22.69808, celldm(2) = 1.0, celldm(3) = 1.0, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0, nat = 160, ntyp = 4, nbnd = 208, nelec = 416, ecutwfc = 25.0, nr1b= 10, nr2b = 10, nr3b = 10, xc_type = 'PBE', / &electrons emass = 400.d0, emass_cutoff = 2.5d0, electron_dynamics = 'sd', % this line becomes % electron_dynamics = 'damp', % electron_damping = 0.12, % in the successive run that produce NaNQ forces. / &ions ion_dynamics = 'none', / ATOMIC_SPECIES Cl 35.45d0 Cl.pbe-n-van.UPF N 14.01d0 N.pbe-van_bm.UPF C 12.01d0 C.pbe-van_bm.UPF H 1.0079d0 H.pbe-van_bm.UPF ATOMIC_POSITIONS (bohr) .... .... .... .... ------ END OF OUTPUT USING DAMP FOR WAVE-FUNC----- ..... ..... Atomic Forces (AU) STEP: 380 0.045959 -0.148009E-02 -0.428108E-02 0.729338E-03 0.505482E-03 0.148271E-02 -0.201681E-02 -0.231406E-02 -0.873777E-03 0.298936E-03 -0.673673E-03 -0.141326E-02 -0.154087E-02 -0.301043E-03 -0.258251E-02 0.260788E-02 0.755572E-03 0.261011E-02 0.342261E-02 0.160367E-02 0.955647E-03 -0.274878E-02 0.296522E-02 0.204936E-02 0.345995E-02 -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ ... ... ... -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ subroutine rhoofr: total integrated electronic density in g-space =416.000000 in r-space =416.000000 total energy = -612.41136 a.u. kinetic energy = 342.32906 a.u. electrostatic energy = -836.84425 a.u. esr = 0.00694 a.u. eself = 1314.91376 a.u. pseudopotential energy = -37.29305 a.u. n-l pseudopotential energy = 108.17482 a.u. exchange-correlation energy = -188.77794 a.u. average potential = -0.28148 a.u. cell parameters h 22.69808 0.00000 0.00000 0.00000 22.69808 0.00000 0.00000 0.00000 22.69808 derivative of e(tot) -0.24068 -0.02804 -0.00763 -0.02804 -0.23236 -0.01792 -0.00763 -0.01792 -0.19040 eigenvalues at k-point: 0.000 0.000 0.000 -23.10 -23.08 -22.86 -22.72 -22.66 -22.45 -22.33 -22.17 -20.08 -19.90 -19.76 -19.57 -19.50 -19.49 -19.24 -19.19 -15.98 -15.93 -15.79 -15.69 -15.65 -15.62 -15.55 -15.52 -15.16 -15.04 -14.83 -14.79 -14.76 -14.69 -14.65 -14.57 -13.97 -13.96 -13.87 -13.79 -13.78 -13.71 -13.59 -13.51 -12.57 -12.53 -12.49 -12.47 -12.47 -12.36 -12.33 -12.32 -12.21 -12.17 -11.92 -11.90 -11.88 -11.85 -11.81 -11.79 -11.69 -11.66 -11.42 -11.38 -11.37 -11.22 -11.17 -11.10 -10.86 -10.62 -10.56 -10.54 -10.52 -10.34 -10.21 -10.17 -9.70 -9.58 -9.40 -9.22 -9.19 -9.17 -9.15 -9.09 -8.52 -8.46 -8.23 -8.21 -8.17 -8.06 -7.92 -7.88 -7.84 -7.78 -7.61 -7.55 -7.48 -7.46 -7.39 -7.34 -7.29 -7.26 -7.23 -7.20 -7.19 -7.13 -7.11 -7.08 -7.05 -7.01 -6.98 -6.97 -6.94 -6.93 -6.91 -6.89 -6.88 -6.79 -6.75 -6.73 -6.71 -6.68 -6.64 -6.63 -6.53 -6.46 -6.45 -6.42 -6.35 -6.20 -6.18 -6.09 -6.06 -6.04 -5.94 -5.86 -5.85 -5.79 -5.75 -5.64 -5.54 -5.51 -5.43 -5.36 -5.32 -5.30 -5.29 -5.23 -5.19 -5.17 -5.12 -5.09 -5.05 -5.03 -4.94 -4.83 -4.69 -4.60 -4.59 -4.55 -4.51 -4.48 -4.43 -4.38 -4.26 -4.21 -4.14 -4.07 -3.99 -3.95 -3.87 -3.84 -3.18 -3.16 -3.06 -2.91 -2.81 -2.70 -2.67 -2.57 -2.34 -2.28 -2.18 -2.15 -2.06 -2.02 -1.99 -1.72 -0.91 -0.87 -0.86 -0.86 -0.84 -0.83 -0.81 -0.81 -0.79 -0.78 -0.78 -0.76 -0.72 -0.69 -0.67 -0.64 -0.63 -0.62 -0.61 -0.56 -0.55 -0.54 -0.50 -0.48 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 381 0.00000 0.0 0.0 -612.41136 -612.41136 -612.41136 -612.41136 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.699383D-10 0.1D-04 0.920522D-09 0.1D-08 0.000000D+00 0.1D+12 MAIN: convergence achieved for system relaxation averaged quantities : ekinc ekin epot etot tempp 0.89934 337.48442 -1036.50923 -593.36580 0.0 initialize : 23.84s CPU total_time : 7212.45s CPU ( 371 calls, 19.441 s avg) formf : 2.41s CPU rhoofr : 703.04s CPU ( 371 calls, 1.895 s avg) vofrho : 176.18s CPU ( 371 calls, 0.475 s avg) dforce : 2663.18s CPU ( 38584 calls, 0.069 s avg) calphi : 67.31s CPU ( 371 calls, 0.181 s avg) ortho : 820.81s CPU ( 371 calls, 2.212 s avg) updatc : 34.18s CPU ( 371 calls, 0.092 s avg) newd : 28.59s CPU ( 371 calls, 0.077 s avg) calbec : 0.76s CPU ( 372 calls, 0.002 s avg) prefor : 5.66s CPU ( 371 calls, 0.015 s avg) strucf : 4.27s CPU ( 372 calls, 0.011 s avg) nlfl : 195.21s CPU ( 371 calls, 0.526 s avg) nlfq : 349.83s CPU ( 371 calls, 0.943 s avg) set_cc : 0.44s CPU ( 371 calls, 0.001 s avg) rhov : 8.34s CPU ( 371 calls, 0.022 s avg) nlsm1 : 628.09s CPU ( 1114 calls, 0.564 s avg) nlsm2 : 322.03s CPU ( 371 calls, 0.868 s avg) forcecc : 2.73s CPU ( 371 calls, 0.007 s avg) fft : 84.25s CPU ( 7049 calls, 0.012 s avg) ffts : 5.69s CPU ( 742 calls, 0.008 s avg) fftw : 2000.10s CPU ( 115752 calls, 0.017 s avg) rsg : 31.04s CPU ( 371 calls, 0.084 s avg) setfftpara : 0.06s CPU reduce : 1610.64s CPU ( 3408619 calls, 0.000 s avg) ====================== end cprvan ====================== Estimated size (kB) of each process: 120816 PE(1) MEMORY STATISTICS total space in arena :370935904 CP : 2h 0m CPU time -- Giacomo Saielli Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova; Dipartimento di Scienze Chimiche, Via Marzolo, 1 - 35131 Padova, Italy; Tel: +39-049-8275279; Fax: -5239; http://www.chfi.unipd.it/home/g.saielli/ From nitya at iitk.ac.in Mon Mar 14 23:55:29 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Tue, 15 Mar 2005 04:25:29 +0530 (IST) Subject: [Pw_forum] Antiferro and Ferromagnetic calculations. In-Reply-To: <20050314071401.24947.24054.Mailman@democritos.sissa.it> Message-ID: Hi, I want to do FM and AF calculation. I did not find any description in manual regarding it. In case of FM, I need to do only spin-polarized calculation while for AF, I may need to take 2 different atoms having opposite spin by assigning + and - magnetic moments. In FM case, I should expect some net moment in cell but I am getting zero magnetic moment. Why is it happening? Can anyone correct me. with best regards. Nitya From proffess at yandex.ru Tue Mar 15 14:52:57 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 15 Mar 2005 16:52:57 +0300 (MSK) Subject: [Pw_forum] Error - wrong size Message-ID: <4236E8B9.000006.10848@camay.yandex.ru> Dear PWscf authors, I perform a simple 'scf' calculation and at the end I got the message: Writing file ZB.save for program phonon %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from write_restart_pseudo : error # 1 wrong size %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... What is that? Sergey From lilong at unc.edu Tue Mar 15 19:58:57 2005 From: lilong at unc.edu (Lilong Li) Date: Tue, 15 Mar 2005 13:58:57 -0500 Subject: [Pw_forum] lapack error in efg calculation Message-ID: <20050315185857.GA26236@nmr200.physics.unc.edu> Dear pwscf users, I got such an error when running efg.x On entry to DGETRF parameter number 4 had an illegal value From giannozz at nest.sns.it Tue Mar 15 21:45:03 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 15 Mar 2005 21:45:03 +0100 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <20050315185857.GA26236@nmr200.physics.unc.edu> References: <20050315185857.GA26236@nmr200.physics.unc.edu> Message-ID: <200503152145.03447.giannozz@nest.sns.it> On Tuesday 15 March 2005 19:58, Lilong Li wrote: > I got such an error when running efg.x > > On entry to DGETRF parameter number 4 had an illegal value DGETRF should be called by flib/invmat.f90, called by PW/init_paw_1.f90. Print the integer arguments to DGETRF. Electric field gradient calculation is implemented but not thoroghly tested > I am ignorant to programming, so digging into the source code is not > a good choice it is, if you want to know what you are calculating! Paolo From giannozz at nest.sns.it Tue Mar 15 21:54:04 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 15 Mar 2005 21:54:04 +0100 Subject: [Pw_forum] Error - wrong size In-Reply-To: <4236E8B9.000006.10848@camay.yandex.ru> References: <4236E8B9.000006.10848@camay.yandex.ru> Message-ID: <200503152154.04219.giannozz@nest.sns.it> On Tuesday 15 March 2005 14:52, Sergey Lisenkov wrote: > I perform a simple 'scf' calculation and at the end I got the message: > >[...] from write_restart_pseudo : error # 1 > wrong size please provide a test job Paolo From nitya at iitk.ac.in Wed Mar 16 12:34:14 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Wed, 16 Mar 2005 17:04:14 +0530 (IST) Subject: [Pw_forum] Error in Diagnolization In-Reply-To: <20050315063755.16991.44003.Mailman@democritos.sissa.it> Message-ID: Dear PwScf Users, I am getting this error while calculating band structure after scf with convergence. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pw.x 40000000005D8710 Unknown Unknown Unknown pw.x 40000000005D8BF0 Unknown Unknown Unknown pw.x 40000000005F4A40 Unknown Unknown Unknown pw.x 400000000003C740 Unknown Unknown Unknown I am using itanium machine with 8GB RAM and I have already tested examples.I have also tested for Fe case with FM case. I am using 16 atoms in my unit cell. Could you please tell me possibility of error? with best regards. Nitya From sunsr at ihep.ac.cn Wed Mar 16 06:14:03 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Wed, 16 Mar 2005 13:14:3 +0800 Subject: [Pw_forum] question about the Cu(111) calculation Message-ID: <200503160452.j2G4q7t7017528@mail.ihep.ac.cn> Dear all: when I calculate the Cu(111) surface electronic state, I set a supercell with nine Cu atoms layers and five vacuum layers, but the program ends at the beginning with an error. the input file is shown as follows: &control calculation='relax' title='Cu-sur' restart_mode='from_scratch', pseudo_dir = '/home/wien2k/fhi98PP/practice/', outdir='/biology/wien2k/pwwork/Cu/' / &system ibrav= 4, celldm(1) =8.366676, celldm(3) = 5.646588, nat=27, ntyp=1, ecutwfc = 40.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-6, mixing_beta = 0.3, / &ions upscale=10 / ATOMIC_SPECIES Cu 63.546 29-Cu.GGA.cpi.UPF ATOMIC_POSITIONS crystal Cu 0.00000000 0.33333333 0.24863636 Cu 0.66666667 0.66666667 0.24863636 Cu 0.33333333 0.00000000 0.24863636 Cu 0.66666666 0.33333333 0.33212121 Cu 0.33333333 0.66666666 0.33212121 Cu 0.33333333 0.33333333 0.41560606 Cu 0.66666667 0.00000000 0.41560606 Cu 0.00000000 0.66666667 0.41560606 Cu 0.00000000 0.33333333 0.49909090 Cu 0.66666667 0.66666667 0.49909090 Cu 0.33333333 0.00000000 0.49909090 Cu 0.33333333 0.33333333 0.66606060 Cu 0.66666667 0.00000000 0.66606060 Cu 0.00000000 0.66666667 0.66606060 Cu 0.66666666 0.33333333 0.58257575 Cu 0.33333333 0.66666666 0.58257575 Cu 0.00000000 0.33333333 0.74954545 Cu 0.66666667 0.66666667 0.74954545 Cu 0.33333333 0.00000000 0.74954545 Cu 0.66666666 0.33333333 0.83303030 Cu 0.33333333 0.66666666 0.83303030 Cu 0.33333333 0.33333333 0.91651515 Cu 0.66666667 0.00000000 0.91651515 Cu 0.00000000 0.66666667 0.91651515 Cu 0.00000000 0.00000000 0.33212121 Cu 0.00000000 0.00000000 0.58257575 Cu 0.00000000 0.00000000 0.83303030 K_POINTS automatic 5 5 1 --------------------------------------------- and the error message as follows: Input/Output Error 153: Input file ended In Procedure: read_cards_module..card_kpoints At Line: 723 Statement: List-Directed READ Unit: Internal File Record Number: 1 End of diagnostics ------------------------------------ Who could tell me what is the matter, and how to resolve it? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From giannozz at nest.sns.it Wed Mar 16 08:58:55 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 16 Mar 2005 08:58:55 +0100 Subject: [Pw_forum] question about the Cu(111) calculation In-Reply-To: <200503160452.j2G4q7t7017528@mail.ihep.ac.cn> References: <200503160452.j2G4q7t7017528@mail.ihep.ac.cn> Message-ID: <200503160858.55744.giannozz@nest.sns.it> On Wednesday 16 March 2005 06:14, Shaorui Sun wrote: > K_POINTS automatic > 5 5 1 you need to specify offsets as well -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From degironc at sissa.it Wed Mar 16 09:01:55 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 16 Mar 2005 09:01:55 +0100 Subject: [Pw_forum] question about the Cu(111) calculation References: <200503160452.j2G4q7t7017528@mail.ihep.ac.cn> Message-ID: <4237E7F3.1020702@sissa.it> Shaorui Sun wrote: >K_POINTS automatic >5 5 1 >Who could tell me what is the matter, and how to resolve it? > > > K_POINTS automatic expects to read 6 integer numbers. Please read the ccrrresponding documentation. Stefano de Gironcoli From giannozz at nest.sns.it Wed Mar 16 09:25:38 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 16 Mar 2005 09:25:38 +0100 Subject: [Pw_forum] Antiferro and Ferromagnetic calculations. In-Reply-To: References: Message-ID: <200503160925.38342.giannozz@nest.sns.it> On Monday 14 March 2005 23:55, Nitya Nath wrote: > In FM case, I should expect some net moment in cell but I am getting > zero magnetic moment. Why is it happening? either you did not break the symmetry with a starting ferromagnetic polarization (see variable "starting_magnetization") or your system doesn't like to be in a ferromagnetic state P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From asanna at did.dsf.unica.it Wed Mar 16 10:08:07 2005 From: asanna at did.dsf.unica.it (Antonio Sanna) Date: Wed, 16 Mar 2005 10:08:07 +0100 Subject: [Pw_forum] about elphon.f90 Message-ID: <4237F777.2090807@did.dsf.unica.it> Dear Developers, I'm tryng to obtain the electron-phonon coupling constants g_kq from the subroutine "elphel" in "elphon.f90", I'm keeping: elphmat (jbnd, ibnd, ipert) " elphmat(j,i)= " this, I think, is the coupling with respect to the phonon mode q (not to cartesian displacement of the atoms ) Is it right? And also, in the subroutine that calculates the linewidths gamma: after a summation over the fermi surface and a symmetrization, gammas are generate as gamma = gamma + real (conjg (dyn (mu, nu) ) * el_ph_sum (mu, vu) & * dyn (vu, nu) ) what this transformation (dyn* elphsum dyn) means? Thank you in advance Antonio Sanna From degironc at sissa.it Wed Mar 16 10:19:32 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 16 Mar 2005 10:19:32 +0100 Subject: [Pw_forum] about elphon.f90 References: <4237F777.2090807@did.dsf.unica.it> Message-ID: <4237FA24.2010305@sissa.it> Antonio Sanna wrote: > Dear Developers, > > I'm tryng to obtain the electron-phonon coupling constants g_kq from > the subroutine "elphel" in "elphon.f90", > I'm keeping: > > elphmat (jbnd, ibnd, ipert) " > elphmat(j,i)= " > > this, I think, is the coupling with respect to the phonon mode q (not > to cartesian displacement of the atoms ) Is it right? > NO. it is the coupling corresponding to the displacement patterns used in the dynamical matrix generation which are neither of the two. In order to go to cartesian coordinates or projecting on vibrational eigenvectors a transformation is needed. > And also, in the subroutine that calculates the linewidths gamma: > after a summation over the fermi surface and a symmetrization, gammas > are generate as > > gamma = gamma + real (conjg (dyn (mu, nu) ) * el_ph_sum (mu, vu) & > * dyn (vu, nu) ) > > what this transformation (dyn* elphsum dyn) means? after the call to symdyn_munu the array el_ph_sum contains the el-ph matrix with respect to cartesian displacements. the array dyn contains instead the eigenvectors of the dynamical matrix (look at the end of readmat subroutine). thus the above transformation projects the el-ph matrix on a given phonon mode (whose mode number is nu). hope this helps. Stefano de Gironcoli From FB153746 at ATIL.CEA.FR Wed Mar 16 11:29:42 2005 From: FB153746 at ATIL.CEA.FR (=?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?=) Date: Wed, 16 Mar 2005 11:29:42 +0100 Subject: [Pw_forum] IR Raman intensities Message-ID: <884193C06D478A4B97B5212C8120A501DC4F65@atil.intra.cea.fr> Hi, Could you please remember me if pw can calculate IR or Raman intensities, during vibrational frequencies calculations ? Best regards, Fr?d?ric -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050316/1289ddda/attachment.htm From quevedin at gmail.com Wed Mar 16 13:17:26 2005 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 16 Mar 2005 13:17:26 +0100 Subject: [Pw_forum] question about the Cu(111) calculation In-Reply-To: <4237E7F3.1020702@sissa.it> References: <200503160452.j2G4q7t7017528@mail.ihep.ac.cn> <4237E7F3.1020702@sissa.it> Message-ID: <2ebe300a050316041724781d68@mail.gmail.com> for instance try 6 6 6 0 0 0 best whishes On Wed, 16 Mar 2005 09:01:55 +0100, Stefano de Gironcoli wrote: > Shaorui Sun wrote: > > >K_POINTS automatic > >5 5 1 > >Who could tell me what is the matter, and how to resolve it? > > > > > > > K_POINTS automatic expects to read 6 integer numbers. > Please read the ccrrresponding documentation. > > Stefano de Gironcoli > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From lilong at unc.edu Wed Mar 16 20:07:02 2005 From: lilong at unc.edu (Lilong Li) Date: Wed, 16 Mar 2005 14:07:02 -0500 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <200503152145.03447.giannozz@nest.sns.it> References: <20050315185857.GA26236@nmr200.physics.unc.edu> <200503152145.03447.giannozz@nest.sns.it> Message-ID: <423883D6.2030507@unc.edu> Thanks for the tip that flib/invmat.f90 is called by PW/init_paw_1.f90. Here's what i found: In init_paw_1.f90, there are the following lines do nt = 1, ntyp do nb = 1, paw_nbeta (nt) paw_nh (nt) = paw_nh (nt) + 2 * aephi(nt,nb)%label%l + 1 paw_lmaxkb = max (paw_lmaxkb, aephi(nt,nb)%label%l) enddo if (paw_nh (nt) .gt.paw_nhm) paw_nhm = paw_nh (nt) enddo which set paw_lmaxkb to largest l number for all types of atoms. In my case it's 3. Then in the same file, There are the following lines, do l=0,paw_lmaxkb allocate (s(paw_nl(l,nt),paw_nl(l,nt))) allocate (sinv(paw_nl(l,nt),paw_nl(l,nt))) do ih=1,paw_nl(l,nt) n1=paw_iltonh(l,ih,nt) do jh=1,paw_nl(l,nt) n2=paw_iltonh(l,jh,nt) call step_f(aux,psphi(nt,n1)%psi(1:msh(nt)) * & psphi(nt,n2)%psi(1:msh(nt)),r(:,nt),rs,rc,pow,msh(nt)) call simpson (msh (nt), aux, rab (1, nt), s(ih,jh)) enddo enddo write (stdout, *) 'paw_nl(',l,nt,')',paw_nl(l,nt) call invmat (paw_nl(l,nt), s, sinv, norm) It fails when another atom only has the largest l number of 1. paw_nl(2,nt) would then be zero when it calls invmat, and the N and LDA will also be zero when invmat calls DGETRF. Any suggestions to solve the problem? Lilong Paolo Giannozzi wrote: >On Tuesday 15 March 2005 19:58, Lilong Li wrote: > > > >>I got such an error when running efg.x >> >> On entry to DGETRF parameter number 4 had an illegal value >> >> > >DGETRF should be called by flib/invmat.f90, called by PW/init_paw_1.f90. >Print the integer arguments to DGETRF. Electric field gradient calculation >is implemented but not thoroghly tested > > > >>I am ignorant to programming, so digging into the source code is not >>a good choice >> >> > >it is, if you want to know what you are calculating! > >Paolo >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > From lilong at unc.edu Wed Mar 16 22:25:54 2005 From: lilong at unc.edu (Lilong Li) Date: Wed, 16 Mar 2005 16:25:54 -0500 Subject: [Pw_forum] compiling on sgi orgin with -D_SCSL Message-ID: <4238A462.8000703@unc.edu> I used sgi compilers 7.4.3m. I encountered a couple of errors and a segmentation fault. Should line 120 in PW/cft_3.f90 be LOGICAL, SAVE :: first(ngrid) instead of INTEGER, SAVE :: first(ngrid) ? The compiler also complained that line 636 of FPMD/fpmdpp.f90 doesn't start with & when continuing from the previous line. Adding an & will stop it. There's also a segmentation fault when compiling CPV/cplib.f90. Probably I won't need the programs there. But it would be nice if somebody had the same experience and solved the problem. From giannozz at nest.sns.it Thu Mar 17 10:06:01 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 17 Mar 2005 10:06:01 +0100 Subject: [Pw_forum] IR Raman intensities In-Reply-To: <884193C06D478A4B97B5212C8120A501DC4F65@atil.intra.cea.fr> References: <884193C06D478A4B97B5212C8120A501DC4F65@atil.intra.cea.fr> Message-ID: <200503171006.01192.giannozz@nest.sns.it> On Wednesday 16 March 2005 11:29, BOUYER Fr?d?ric 153746 wrote: > Could you please remember me if pw can calculate IR or Raman > intensities, during vibrational frequencies calculations ? for IR, you just need to calculate the response to electric fields at q=0 (epsil=.true.). Then you can use program "dynmat.x" to calculate the cross sections for individual modes. For Raman, things are less straightforward. The code "phcg.x" may calculate (nonresonant) Raman coefficients, using the Gamma point (k=0) only and no ultrasoft PP, and finite differences (very slow for systems with many atoms). Again, program "dynmat.x" calculates the cross sections for individual modes, but there are a few problems that will be corrected soon. The code "ram.x" calculates Raman coefficients (no US-PP) using the (2n+1) problem, but it is also very slow for large systems and I am not sure that the units are correct. There is a different code, using second-order response (no US-PP), in the CVS branch, but instructions on how to use it are not yet available. If you want to use US-PP, the only option is to use the phonon code and to perform derivatives of \epsilon with finite differences, one by one. P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From dchrobak at us.edu.pl Thu Mar 17 10:22:08 2005 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Thu, 17 Mar 2005 10:22:08 +0100 Subject: [Pw_forum] PS generation Message-ID: <42394C40.2030608@us.edu.pl> Dear PWscf users, I would like to create pseudopotential for Co using uspp-7.3.5 package. My file for all-electron calculation is as bellow: 1 0 0 0 3 ifae,ifpsp,ifprt,ifplw,ilogd (5i5) 2.8 -2. 2. 80 rlogd,emin,emax,nnt (3f10.5,i5) 1.0d-10 1.0d-09 0.3 thresh,tol.damp (2e10.1,f10.5) Cobalt title (a20) 27. 0.0 5. z,xion,exfact (f5.0,2f10.5) 200.0 7.0 60.0 rmax,aasf,bbsf (3f10.5) 8 2 ncspvs,irel (2i5) 100 2. -660.8 nnlz,wwnl,ee (i4,f7.3,f14.6) 200 2. -145.2 nnlz,wwnl,ee (i4,f7.3,f14.6) 210 6. -19.9 nnlz,wwnl,ee (i4,f7.3,f14.6) 300 2. -3.7 nnlz,wwnl,ee (i4,f7.3,f14.6) 310 6. -1.4 nnlz,wwnl,ee (i4,f7.3,f14.6) 320 7. -0.6 nnlz,wwnl,ee (i4,f7.3,f14.6) 400 2. -0.4 nnlz,wwnl,ee (i4,f7.3,f14.6) 410 0. -0.0 nnlz,wwnl,ee (i4,f7.3,f14.6) Maybe someone know how to avoid the following problem: ======================================================================== pseudopotential program version 7.3.5 date: 3 - 17 - 2005 ======================================================================== ifae = 1 ifpsp = 0 ifprt = 0 ifplw = 0 ilogd = 3 rlogd= 2.80000 emin= -2.00000 emax= 2.00000 nnt= 80 thresh, tol = 1.000E-10 1.000E-09 damp = 0.300 maxit = 250 ************************************************************* Cobalt PBE - GGA exchange-correlation ************************************************************* z = 27.00 xion = 0.00 exfact = 5.00000 irel= 2 ncspvs = 8 rmax = 200.00000 aasf = 7.00000 bbsf = 60.00000 value of mesh generated in rinit is 937 irel = 2 so all electron calculations use koelling-harmon equations ***error in koesol classical turning point too close to mesh Best regards Dariusz Chrobak From eyvaz_isaev at yahoo.com Thu Mar 17 10:41:41 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 17 Mar 2005 01:41:41 -0800 (PST) Subject: [Pw_forum] PS generation In-Reply-To: 6667 Message-ID: <20050317094141.57705.qmail@web60307.mail.yahoo.com> Hi, Use -0.1 instead 0.0 for the last orbital in the all-electron input file. Bests, Eyvaz. --- Dariusz Chrobak wrote: > Dear PWscf users, > > I would like to create pseudopotential for Co using > uspp-7.3.5 package. > My file for all-electron calculation is as bellow: > > 1 0 0 0 3 > ifae,ifpsp,ifprt,ifplw,ilogd (5i5) > 2.8 -2. 2. 80 > rlogd,emin,emax,nnt (3f10.5,i5) > 1.0d-10 1.0d-09 0.3 > thresh,tol.damp (2e10.1,f10.5) > Cobalt title (a20) > 27. 0.0 5. z,xion,exfact > (f5.0,2f10.5) > 200.0 7.0 60.0 rmax,aasf,bbsf > (3f10.5) > 8 2 ncspvs,irel > (2i5) > 100 2. -660.8 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 200 2. -145.2 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 210 6. -19.9 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 300 2. -3.7 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 310 6. -1.4 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 320 7. -0.6 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 400 2. -0.4 nnlz,wwnl,ee > (i4,f7.3,f14.6) > 410 0. -0.0 nnlz,wwnl,ee > (i4,f7.3,f14.6) > > Maybe someone know how to avoid the following > problem: > > ======================================================================== > pseudopotential program version 7.3.5 date: 3 - > 17 - 2005 > ======================================================================== > > ifae = 1 ifpsp = 0 ifprt = 0 ifplw = > 0 ilogd = 3 > rlogd= 2.80000 emin= -2.00000 emax= > 2.00000 nnt= 80 > thresh, tol = 1.000E-10 1.000E-09 damp = > 0.300 maxit = 250 > > > ************************************************************* > Cobalt PBE - GGA > exchange-correlation > > ************************************************************* > > z = 27.00 xion = 0.00 exfact = 5.00000 > irel= 2 > ncspvs = 8 > rmax = 200.00000 aasf = 7.00000 bbsf = > 60.00000 > > value of mesh generated in rinit is 937 > irel = 2 so all electron calculations use > koelling-harmon equations > ***error in koesol > classical turning point too close to mesh > > Best regards > Dariusz Chrobak > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From dchrobak at us.edu.pl Thu Mar 17 11:07:12 2005 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Thu, 17 Mar 2005 11:07:12 +0100 Subject: [Pw_forum] PS generation In-Reply-To: <20050317094141.57705.qmail@web60307.mail.yahoo.com> References: <20050317094141.57705.qmail@web60307.mail.yahoo.com> Message-ID: <423956D0.4090900@us.edu.pl> Uz.ytkownik Eyvaz Isaev napisa?: >Hi, > >Use -0.1 instead 0.0 for the last orbital in the >all-electron input file. > >Bests, >Eyvaz. > Thank you, now it works well with lower damp ie. damp=0.1 Bests, Darek From giannozz at nest.sns.it Thu Mar 17 11:15:07 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 17 Mar 2005 11:15:07 +0100 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <423883D6.2030507@unc.edu> References: <20050315185857.GA26236@nmr200.physics.unc.edu> <200503152145.03447.giannozz@nest.sns.it> <423883D6.2030507@unc.edu> Message-ID: <200503171115.07631.giannozz@nest.sns.it> On Wednesday 16 March 2005 20:07, Lilong Li wrote: > write (stdout, *) 'paw_nl(',l,nt,')',paw_nl(l,nt) > call invmat (paw_nl(l,nt), s, sinv, norm) > > It fails when another atom only has the largest l number of 1. > paw_nl(2,nt) would then be zero when it calls invmat, and the N > and LDA will also be zero when invmat calls DGETRF. this is obviously wrong > Any suggestions to solve the problem? try to put the problematic piece of code into an if...endif block, like this: do l=0,paw_lmaxkb if (paw_nl(l,nt) > 0) then allocate (s(paw_nl(l,nt),paw_nl(l,nt))) allocate (sinv(paw_nl(l,nt),paw_nl(l,nt))) ... deallocate(sinv) deallocate(s) end if end do Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Thu Mar 17 11:26:06 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 17 Mar 2005 11:26:06 +0100 Subject: [Pw_forum] compiling on sgi orgin with -D_SCSL In-Reply-To: <4238A462.8000703@unc.edu> References: <4238A462.8000703@unc.edu> Message-ID: <200503171126.06222.giannozz@nest.sns.it> On Wednesday 16 March 2005 22:25, Lilong Li wrote: > I used sgi compilers 7.4.3m. I encountered a couple of errors and a > segmentation fault. Should line 120 in PW/cft_3.f90 be > LOGICAL, SAVE :: first(ngrid) > instead of > INTEGER, SAVE :: first(ngrid) > ? it should. Thank you for bringing this and the preceding error to our attention. > There's also a segmentation fault when compiling CPV/cplib.f90. segmentation fault when "compiling" ? it is a compiler bug, by definition. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From nitya at iitk.ac.in Thu Mar 17 18:42:33 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Thu, 17 Mar 2005 23:12:33 +0530 (IST) Subject: [Pw_forum] Error:forrtl: severe (174): SIGSEGV, segmentation fault occurred Message-ID: Dear PwScf Users, I am getting this error while calculating band structure after scf with convergence. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pw.x 40000000005D8710 Unknown Unknown Unknown pw.x 40000000005D8BF0 Unknown Unknown Unknown pw.x 40000000005F4A40 Unknown Unknown Unknown pw.x 400000000003C740 Unknown Unknown Unknown I am using itanium 4-cpu machine with 8GB RAM (2GB/CPU) and I have already tested examples.I have also tested for Fe case with FM case. I am using 16 atoms (3 types) in my unit cell. Could you please tell me possibility of error? with best regards. Nitya From p.giannozzi at sns.it Thu Mar 17 11:21:42 2005 From: p.giannozzi at sns.it (Paolo Giannozzi) Date: Thu, 17 Mar 2005 11:21:42 +0100 Subject: [Pw_forum] compiling on sgi orgin with -D_SCSL In-Reply-To: <4238A462.8000703@unc.edu> References: <4238A462.8000703@unc.edu> Message-ID: <200503171121.42690.p.giannozzi@sns.it> On Wednesday 16 March 2005 22:25, Lilong Li wrote: > I used sgi compilers 7.4.3m. I encountered a couple of errors and a > segmentation fault. Should line 120 in PW/cft_3.f90 be > LOGICAL, SAVE :: first(ngrid) > instead of > INTEGER, SAVE :: first(ngrid) > ? it should. Thank you for bringing this and the preceding error to our attention. > There's also a segmentation fault when compiling CPV/cplib.f90 segmentation fault when "compiling" ? it is a compiler bug, by definition. Paolo -- Paolo Giannozzi e-mail: p.giannozzi at sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Thu Mar 17 15:35:36 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 17 Mar 2005 15:35:36 +0100 Subject: [Pw_forum] Error:forrtl: severe (174): SIGSEGV, segmentation fault occurred In-Reply-To: References: Message-ID: <200503171535.36150.giannozz@nest.sns.it> On Thursday 17 March 2005 18:42, Nitya Nath wrote: > forrtl: severe (174): SIGSEGV, segmentation fault occurred [...[ > Could you please tell me possibility of error? there are many messages in the mailing list about this type of error (please use the search facility). There is also some info in the manual. Segmentation fault means nothing more than "something very wrong happened": the code is trying to access unaccessible memory or to write unwritable memory, typically. Even in the absence of any bug in the code, it can be produced by - insufficient RAM memory - insufficient stack size (especially with some compilers: try "ulimit -s unlimited" or "limits stacksize unlimited") - buggy compiler or optimization - bad compilation options - wrong or buggy libraries (system, mathematical, MPI) ... It is very hard to locate the reason of a segmentation fault just knowing that there is one. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From proffess at yandex.ru Thu Mar 17 17:30:19 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 17 Mar 2005 19:30:19 +0300 (MSK) Subject: [Pw_forum] Error - wrong size In-Reply-To: <200503152154.04219.giannozz@nest.sns.it> References: <4236E8B9.000006.10848@camay.yandex.ru> <200503152154.04219.giannozz@nest.sns.it> Message-ID: <4239B09B.000001.16493@tide.yandex.ru> >> I perform a simple 'scf' calculation and at the end I got the message: >> >>[...] from write_restart_pseudo : error # 1 >> wrong size > >please provide a test job Dear Paolo, Did you get my files I sent you? Sergey From lilong at unc.edu Fri Mar 18 05:15:55 2005 From: lilong at unc.edu (Lilong Li) Date: Thu, 17 Mar 2005 23:15:55 -0500 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <200503171115.07631.giannozz@nest.sns.it> References: <20050315185857.GA26236@nmr200.physics.unc.edu> <200503152145.03447.giannozz@nest.sns.it> <423883D6.2030507@unc.edu> <200503171115.07631.giannozz@nest.sns.it> Message-ID: <20050318041555.GA32509@lilong.earthlink.net> Thanks for the quick fix. I stumbled into another problem and after quite some time I started to get a clue what's going on. I used 16 processors for the scf run and of course for the EFG post processing I don't need 16 processors. So I used a single processor. Now the program complains that it cannot read the wavefunction. If I type the same command again, it would run and after some time it outputs a "davcio error" and aborts. It turned out that for the first time running efg.x, the program assumes that the wavefunction is also saved in a single file and it cannot see the file, so it compains and exits. But during the process, it touches a zero length wavefunction file, prefix.wfc. Next time running it, the program happily sees that there is a file called "prefix.wfc", so it continues the calculation, but when it really needs to read the wavefunction (in efg.f90, which calls davcio), of course it cnnot read this zero length file, so davcio raises an error and aborts. I also tried to run 16 processors for efg.x, but it complains from the beginning "error reading inputpp namelist". I guess this is described in the manual, too many processors for simple jobs. Any fix to the problem? Thanks in advance. Lilong On Thu, Mar 17, 2005 at 11:15:07AM +0100, Paolo Giannozzi wrote: > On Wednesday 16 March 2005 20:07, Lilong Li wrote: > > > write (stdout, *) 'paw_nl(',l,nt,')',paw_nl(l,nt) > > call invmat (paw_nl(l,nt), s, sinv, norm) > > > > It fails when another atom only has the largest l number of 1. > > paw_nl(2,nt) would then be zero when it calls invmat, and the N > > and LDA will also be zero when invmat calls DGETRF. > > this is obviously wrong > > > Any suggestions to solve the problem? > > try to put the problematic piece of code into an if...endif block, like this: > > do l=0,paw_lmaxkb > if (paw_nl(l,nt) > 0) then > allocate (s(paw_nl(l,nt),paw_nl(l,nt))) > allocate (sinv(paw_nl(l,nt),paw_nl(l,nt))) > ... > deallocate(sinv) > deallocate(s) > end if > end do > > Paolo > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From emenendez at macul.ciencias.uchile.cl Fri Mar 18 15:45:33 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Fri, 18 Mar 2005 10:45:33 -0400 (CLT) Subject: [Pw_forum] Re: matdyn error In-Reply-To: References: Message-ID: Hello, I sent the following request one week ago, and have no answer. I would appreciate any help. Thanks Eduardo On Sat, 12 Mar 2005, Eduardo Ariel Menendez P wrote: > > Hello, > I have calculated a phonon band diagram using a 5x5x1 q-points mesh. It is > slightly different from a published one that was calculated using the > force-constants method using in 1x1x1 supercell (i.e., no supercell at > all). Then, in order to compare, I tried to calculate the phonon band > with ESPRESSO 2.1.2 using a 1x1x1 > q-point mesh (i.e. only gamma point.) I generated the force constants > file, which heads > > tisic111.fc > 3 12 4 5.7778399 0.0000000 5.7640220 0.0000000 0.0000000 0.0000000 > 1 'Ti ' 43624.5074822987 > 2 'Si ' 25596.2050112520 > 3 'C ' 10946.2315865854 > 1 1 0.0000000 0.0000000 0.0000000 > 2 1 0.0000000 0.0000000 2.8820110 > 3 1 0.5000005 0.2886748 0.7810250 > 4 1 -0.0000005 0.5773506 3.6630360 > 5 1 -0.0000005 0.5773506 4.9829970 > 6 1 0.5000005 0.2886748 2.1009860 > 7 2 0.0000000 0.0000000 1.4410055 > 8 2 0.0000000 0.0000000 4.3230165 > 9 3 -0.0000005 0.5773506 0.4161624 > 10 3 0.5000005 0.2886748 3.2981734 > 11 3 0.5000005 0.2886748 5.3478596 > 12 3 -0.0000005 0.5773506 2.4658486 > F > 1 1 1 > 1 1 1 1 > 1 1 1 2.71801440000E-01 > .....etc > > and then run matdyn with the input > > &input > asr=.true.,dos=.false.,ntyp=3, > amass(1)=47.8671, > amass(2)=28.0855, > amass(3)=12.01078, > flfrc='tisic111.fc', flfrq='tisic.freq' > / > 459 > 0.000 0.000 0.000 > 0.000 0.000 0.00510295 > ....etc > > and matdyn stops with this error > > 0.900000000000000 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from frc_blk : error # 1 > wrong total_weight > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > 2 > > What happens here? I tried with the example 06 (AlAs) and only gamma > point, and it works. I also tried to specify a general lattice with > ibrav=14, that is, changing the first line of the force-constant file as > follows > > 3 12 14 5.7778399 1.0000000 5.7640220 1.0000000 1.0000000 -0.5000000 > instead of > 3 12 4 5.7778399 0.0000000 5.7640220 0.0000000 0.0000000 0.000000 > > In this case I found a different error in matdyn: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from q_gen : error # 1 > probably nr1,nr2,nr3 too small > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > 2 > > > Thanks, > Eduardo > > > Eduardo A. Menendez Proupin > Department of Physics > Faculty of Science > University of Chile > Las Palmeras 3425 > ?u?oa, Santiago > Chile > Phone: 56+2+678 74 11 > http://fisica.ciencias.uchile.cl/~emenendez/ > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Mar 18 16:18:18 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 18 Mar 2005 16:18:18 +0100 (CET) Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <20050318041555.GA32509@lilong.earthlink.net> Message-ID: On Thu, 17 Mar 2005, Lilong Li wrote: > Thanks for the quick fix. I stumbled into another problem and after quite some time I started to get a clue what's going on. > > I used 16 processors for the scf run and of course for the EFG post processing I don't need 16 processors. So I used a single processor. Now the program complains that it cannot read the wavefunction. If I type the same command again, it would run and after some time it outputs a "davcio error" and aborts. > > It turned out that for the first time running efg.x, the program assumes that the wavefunction is also saved in a single file and it cannot see the file, so it compains and exits. But during the process, it touches a zero length wavefunction file, prefix.wfc. Next time running it, the program happily sees that there is a file called "prefix.wfc", so it continues the calculation, but when it really needs to read the wavefunction (in efg.f90, which calls davcio), of course it cnnot read this zero length file, so davcio raises an error and aborts. > > I also tried to run 16 processors for efg.x, but it complains from the beginning "error reading inputpp namelist". I guess this is described in the manual, too many processors for simple jobs. > > Any fix to the problem? Thanks in advance. try adding wf_collect=.true. to the &control section. that should write a 'serial' wavefunction at the end of the scf run. axel. > Lilong > On Thu, Mar 17, 2005 at 11:15:07AM +0100, Paolo Giannozzi wrote: > > On Wednesday 16 March 2005 20:07, Lilong Li wrote: > > > > > write (stdout, *) 'paw_nl(',l,nt,')',paw_nl(l,nt) > > > call invmat (paw_nl(l,nt), s, sinv, norm) > > > > > > It fails when another atom only has the largest l number of 1. > > > paw_nl(2,nt) would then be zero when it calls invmat, and the N > > > and LDA will also be zero when invmat calls DGETRF. > > > > this is obviously wrong > > > > > Any suggestions to solve the problem? > > > > try to put the problematic piece of code into an if...endif block, like this: > > > > do l=0,paw_lmaxkb > > if (paw_nl(l,nt) > 0) then > > allocate (s(paw_nl(l,nt),paw_nl(l,nt))) > > allocate (sinv(paw_nl(l,nt),paw_nl(l,nt))) > > ... > > deallocate(sinv) > > deallocate(s) > > end if > > end do > > > > Paolo > > -- > > Paolo Giannozzi e-mail: giannozz at nest.sns.it > > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > > _______________________________________________ > > 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 > > -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From giannozz at nest.sns.it Fri Mar 18 18:58:07 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 18 Mar 2005 18:58:07 +0100 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <20050318041555.GA32509@lilong.earthlink.net> References: <20050315185857.GA26236@nmr200.physics.unc.edu> <200503171115.07631.giannozz@nest.sns.it> <20050318041555.GA32509@lilong.earthlink.net> Message-ID: <200503181858.07123.giannozz@nest.sns.it> On Friday 18 March 2005 05:15, Lilong Li wrote: > I also tried to run 16 processors for efg.x, but it complains from the > beginning "error reading inputpp namelist". I guess this is described > in the manual, too many processors for simple jobs. it should work anyway, even if it doesn't do anything in parallel. Does it work with the same data on one processor? if it does, consider the following: > Some implementations of the MPI library may have problems > with input redirection in parallel. If this happens, use the option > -in (or -inp or -input), followed by the input file name. > Example: pw.x -in input -npool 4 > output. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From lilong at unc.edu Fri Mar 18 21:16:35 2005 From: lilong at unc.edu (Lilong Li) Date: Fri, 18 Mar 2005 15:16:35 -0500 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <200503181858.07123.giannozz@nest.sns.it> References: <20050315185857.GA26236@nmr200.physics.unc.edu> <200503171115.07631.giannozz@nest.sns.it> <20050318041555.GA32509@lilong.earthlink.net> <200503181858.07123.giannozz@nest.sns.it> Message-ID: <20050318201635.GB7877@nmr200.physics.unc.edu> Yes I am aware of this redirection issue. Actually this is related to npool. For example, for the scf run, i used mpirun -np 16 pw.x -npool 8 < file.in > file.out If I use the efg.x in the following way: mpirun -np 16 efg.x -npool 8 < efg.in > efg.out I will get 7 "error reading inputpp namelist" error. And I guess (I didn't check that) if I use '-npool 4' I will get 3 errors. I also tried mpirun -np 16 efg.x -npool 1 < efg.in > efg.out This time there was no reading inputpp namelist error. But I still get the davcio error. Probably with a different npool, efg.x reassigns the calculation differently than the previous scf run. Lilong On Fri, Mar 18, 2005 at 06:58:07PM +0100, Paolo Giannozzi wrote: > On Friday 18 March 2005 05:15, Lilong Li wrote: > > > I also tried to run 16 processors for efg.x, but it complains from the > > beginning "error reading inputpp namelist". I guess this is described > > in the manual, too many processors for simple jobs. > > it should work anyway, even if it doesn't do anything in parallel. > Does it work with the same data on one processor? if it does, > consider the following: > > > Some implementations of the MPI library may have problems > > with input redirection in parallel. If this happens, use the option > > -in (or -inp or -input), followed by the input file name. > > Example: pw.x -in input -npool 4 > output. > > Paolo > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From lilong at unc.edu Fri Mar 18 21:23:32 2005 From: lilong at unc.edu (Lilong Li) Date: Fri, 18 Mar 2005 15:23:32 -0500 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: References: <20050318041555.GA32509@lilong.earthlink.net> Message-ID: <20050318202332.GC7877@nmr200.physics.unc.edu> Thanks. adding wf_collect=.true. to save everything in prefix.save and then using one processor to calculate efg goes on well. I cannot see such a directive in the documentation INPUT_PW file though. Maybe next version will add this? On Fri, Mar 18, 2005 at 04:18:18PM +0100, Axel Kohlmeyer wrote: > On Thu, 17 Mar 2005, Lilong Li wrote: > > > Thanks for the quick fix. I stumbled into another problem and after quite some time I started to get a clue what's going on. > > > > I used 16 processors for the scf run and of course for the EFG post processing I don't need 16 processors. So I used a single processor. Now the program complains that it cannot read the wavefunction. If I type the same command again, it would run and after some time it outputs a "davcio error" and aborts. > > > > It turned out that for the first time running efg.x, the program assumes that the wavefunction is also saved in a single file and it cannot see the file, so it compains and exits. But during the process, it touches a zero length wavefunction file, prefix.wfc. Next time running it, the program happily sees that there is a file called "prefix.wfc", so it continues the calculation, but when it really needs to read the wavefunction (in efg.f90, which calls davcio), of course it cnnot read this zero length file, so davcio raises an error and aborts. > > > > I also tried to run 16 processors for efg.x, but it complains from the beginning "error reading inputpp namelist". I guess this is described in the manual, too many processors for simple jobs. > > > > Any fix to the problem? Thanks in advance. > > try adding > > wf_collect=.true. > > to the &control section. that should write a > 'serial' wavefunction at the end of the scf run. > > axel. > > > From nitya at iitk.ac.in Fri Mar 18 21:36:53 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Sat, 19 Mar 2005 02:06:53 +0530 (India Standard Time) Subject: [Pw_forum] Error in Projwfc In-Reply-To: <20050318063752.27354.85603.Mailman@democritos.sissa.it> Message-ID: Dear PwScf Users, While running projwfc.x, I find this message at the end of output file. Calling projwave .... ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE I am running the program in AIX parallel machine. Am I doing something very serious error? with best regards. Nitya From lsl0426 at yahoo.com Sat Mar 19 06:55:41 2005 From: lsl0426 at yahoo.com (Shihn Lun) Date: Fri, 18 Mar 2005 21:55:41 -0800 (PST) Subject: [Pw_forum] Phonon calculation on bcc Te Message-ID: <20050319055541.30609.qmail@web31103.mail.mud.yahoo.com> Hello all, I want to do phonon calculations on bcc Te, but I still could not obtain the phonon frequencies which is similar to other calculations (PRL.v77.p1151). When I change the pseudopotential from 'Te.pz-bhs.UPF' to FHI pseudopotential, the answer was not improved. And I adjusted the parameters in input files for many days, I still didn't konw what's wrong in my input or other setup. Anyone could give me some suggestions ? Thanks in advance, Shihn Lun. Here is the phonon frequencies on my calculations. q = ( 0.500000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.202223 [THz] = 73.458739 [cm-1] omega( 2) = 3.237931 [THz] = 108.006464 [cm-1] omega( 3) = 6.257643 [THz] = 208.733879 [cm-1] ************************************************************************** ------Here is ground state calculations.------------ &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home/sllee/work/Te_pwscf/', outdir='/home/sllee/work/Te_pwscf/vol22/' nstep = 100 prefix='te' / &system ibrav= 3, celldm(1) = 6.67362382, nat=1, ntyp=1, ecutwfc = 50 , nbnd = 25, occupations='smearing', smearing='methfessel-paxton', degauss=0.03 / &electrons diagonalization='cg' conv_thr = 1.0e-10 mixing_beta = 0.7 / ATOMIC_SPECIES Te 127.60 Te.pz-bhs.UPF ATOMIC_POSITIONS Te 0.0 0.0 0.0 K_POINTS {automatic} 10 10 10 1 1 1 ------------------------------------------------------- ----Here is a non-self-consistent calculation---------- &control calculation='phonon' restart_mode='from_scratch', pseudo_dir = '/home/sllee/work/Te_pwscf/', outdir='/home/sllee/work/Te_pwscf/vol22/N-G/5.5.0/' prefix='te' / &system ibrav= 3, celldm(1) = 6.67362382, nat=1, ntyp=1, ecutwfc = 50, nbnd = 25, occupations='smearing', smearing='methfessel-paxton', degauss=0.03 / &electrons / &phonon xqq(1)=0.5, xqq(2)=0.5, xqq(3)=0.0 / ATOMIC_SPECIES Te 127.60 Te.pz-bhs.UPF ATOMIC_POSITIONS {crystal} Te 0.0 0.0 0.0 K_POINTS {automatic} 10 10 10 1 1 1 ------------------------------------------------------ ---------Here is a phonon calculation----------------- phonons of te at 0.0 0.0 0.5 &inputph tr2_ph=1.0d-14, prefix='te', amass(1)=127.60 , outdir='/home/sllee/work/Te_pwscf/vol22/N-G/5.5.0/', fildyn='te.dyn', fildvscf='tedv', / 0.5,0.5,0.0 ------------------------------------------------------- -- __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From giannozz at nest.sns.it Sat Mar 19 10:18:03 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Sat, 19 Mar 2005 10:18:03 +0100 Subject: [Pw_forum] Error in Projwfc In-Reply-To: References: Message-ID: <200503191018.03911.giannozz@nest.sns.it> On Friday 18 March 2005 21:36, Nitya Nath wrote: > Calling projwave .... > ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE > > I am running the program in AIX parallel machine. with ESSL ? the geniuses at IBM have included a few routines in ESSL that have the same name of the corresponding LAPACK routine but have a different calling sequence. Load ESSL after LAPACK (or vice versa, I don't remember) Paolo From xywu at imr.ac.cn Mon Mar 21 04:49:54 2005 From: xywu at imr.ac.cn (xywu) Date: Mon, 21 Mar 2005 11:49:54 +0800 Subject: [Pw_forum] help about electric field energy Message-ID: <423E4462.4060704@imr.ac.cn> Dear All, I've some questions about electric field in pwscf. For example, a typical pw.x outfile with sawlike electric field is as follows: " total energy = -28.51347695 ryd estimated scf accuracy < 0.00000015 ryd band energy sum = -1.13799379 ryd one-electron contribution = -182.11215176 ryd hartree contribution = 97.79164443 ryd xc contribution = -11.20951092 ryd ewald contribution = 66.27671809 ryd electric field correction = 0.74246200 ryd correction for metals = -0.00263879 ryd convergence has been achieved " I want to konw whether the "electric field correction" is the electric filed energy in the system. If it's not, how to get the electric filed energy and electric field strength in the system from pp.x. Please give me some advice. Thank you in advance! -- ------------------------------------------------------------ Best regards Xiyong Wu(X.Y.Wu) Institute of Metal Research (IMR) the Chinese Academy of Science (CAS) Shenyang,Liaoning,P.R.China 110016 E_mail:xywu at imr.ac.cn From dalcorso at sissa.it Mon Mar 21 10:45:49 2005 From: dalcorso at sissa.it (Andrea Dal Corso) Date: Mon, 21 Mar 2005 10:45:49 +0100 Subject: [Pw_forum] help about electric field energy In-Reply-To: <423E4462.4060704@imr.ac.cn> References: <423E4462.4060704@imr.ac.cn> Message-ID: <1111398349.3735.16.camel@dhpc-5-33.sissa.it> On Mon, 2005-03-21 at 11:49 +0800, xywu wrote: > Dear All, > > I've some questions about electric field in pwscf. > For example, a typical pw.x outfile with sawlike electric field is as > follows: > > " total energy = -28.51347695 ryd > estimated scf accuracy < 0.00000015 ryd > > band energy sum = -1.13799379 ryd > one-electron contribution = -182.11215176 ryd > hartree contribution = 97.79164443 ryd > xc contribution = -11.20951092 ryd > ewald contribution = 66.27671809 ryd > electric field correction = 0.74246200 ryd > correction for metals = -0.00263879 ryd > > convergence has been achieved > " > > I want to konw whether the "electric field correction" is the electric > filed energy in the system. Unfortunately it is not. It is just the ionic contribution to the electric field energy since the electronic contribution is already contained in the sum of the eigenvalues (band energy sum). > If it's not, how to get the electric filed > energy and electric field strength in the system from pp.x. Presently you can calculate the surface dipole density if you have a slab or the dipole moment if you have a localized charge by using pp.x and chdens.x. If you need the electric field energy you should calculate it yourself. (Please look at the routines add_efield and compute_dip) Hopefully, this will be improved by somebody in the next future. Andrea > > Please give me some advice. > > Thank you in advance! > -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it From degironc at sissa.it Mon Mar 21 11:45:41 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Mon, 21 Mar 2005 11:45:41 +0100 Subject: [Pw_forum] Phonon calculation on bcc Te References: <20050319055541.30609.qmail@web31103.mail.mud.yahoo.com> Message-ID: <423EA5D5.4020400@sissa.it> Shihn Lun wrote: >Hello all, > >I want to do phonon calculations on bcc Te, but I >still could not obtain the phonon frequencies which is >similar >to other calculations (PRL.v77.p1151). > >When I change the pseudopotential from 'Te.pz-bhs.UPF' >to FHI pseudopotential, the answer was not improved. > >And I adjusted the parameters in input files for many >days, I still didn't konw what's wrong in my input or >other setup. > >Anyone could give me some suggestions ? > >Thanks in advance, > >Shihn Lun. > > How many k-points are you using ? In the PRL paper 112 monkhorst-pack points are used in the bcc cell. I include them if you want to try. best regards, Stefano de Gironcoli -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: kmp24bcc.112 Url: /pipermail/attachments/20050321/96ff08ca/attachment.txt From giannozz at nest.sns.it Mon Mar 21 12:47:29 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 21 Mar 2005 12:47:29 +0100 Subject: [Pw_forum] Error - wrong size In-Reply-To: <4239B09B.000001.16493@tide.yandex.ru> References: <4236E8B9.000006.10848@camay.yandex.ru> <200503152154.04219.giannozz@nest.sns.it> <4239B09B.000001.16493@tide.yandex.ru> Message-ID: <200503211247.29964.giannozz@nest.sns.it> On Thursday 17 March 2005 17:30, Sergey Lisenkov wrote: > >please provide a test job > > Dear Paolo, > > Did you get my files I sent you? yes I did. Please note that test jobs should be 1) as quick to execute as possible, and 2) sent to pwscf at pwscf.org, not to me -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Mon Mar 21 13:27:58 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 21 Mar 2005 13:27:58 +0100 Subject: [Pw_forum] Error - wrong size In-Reply-To: <4236E8B9.000006.10848@camay.yandex.ru> References: <4236E8B9.000006.10848@camay.yandex.ru> Message-ID: <200503211327.58516.giannozz@nest.sns.it> On Tuesday 15 March 2005 14:52, Sergey Lisenkov wrote: > I perform a simple 'scf' calculation and at the end I got the message: > [...] > from write_restart_pseudo : error # 1 > wrong size oops...increase the dimension of atomic grids (ndmx in Modules/parameters.f90) to more than "Number of points in mesh" in the pseudopotential files. This is something that should be checked at the beginning, not at the end, of the calculation. Thank you for bringing this to our attention Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From breezejd at lsbu.ac.uk Mon Mar 21 14:25:33 2005 From: breezejd at lsbu.ac.uk (Jonathan Breeze) Date: Mon, 21 Mar 2005 13:25:33 +0000 Subject: [Pw_forum] non-US pseudopotential for Ti Message-ID: <200503211325.33469.breezejd@lsbu.ac.uk> Dear Pwscf'ers, I have been trying to generate a non-US pseudopotential for Ti and have been having a bit of trouble. I require non-US for D3.x and ram.x. Does anyone know of a good Ti PP I can use? Many thanks, Jonathan From eyvaz_isaev at yahoo.com Mon Mar 21 14:45:08 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 21 Mar 2005 05:45:08 -0800 (PST) Subject: [Pw_forum] non-US pseudopotential for Ti In-Reply-To: 6667 Message-ID: <20050321134508.89610.qmail@web60302.mail.yahoo.com> Hi, Try the one from www.abinit.org. There you can find 2 kind of NC PsPs. They (FHI and TM) could be converted to the UPF format. Bests, Eyvaz. --- Jonathan Breeze wrote: > Dear Pwscf'ers, > > I have been trying to generate a non-US > pseudopotential for Ti and have been > having a bit of trouble. I require non-US for D3.x > and ram.x. Does anyone > know of a good Ti PP I can use? > > Many thanks, Jonathan > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From giannozz at nest.sns.it Mon Mar 21 16:17:00 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 21 Mar 2005 16:17:00 +0100 Subject: [Pw_forum] lapack error in efg calculation In-Reply-To: <20050318201635.GB7877@nmr200.physics.unc.edu> References: <20050315185857.GA26236@nmr200.physics.unc.edu> <200503181858.07123.giannozz@nest.sns.it> <20050318201635.GB7877@nmr200.physics.unc.edu> Message-ID: <200503211617.00159.giannozz@nest.sns.it> On Friday 18 March 2005 21:16, Lilong Li wrote: > Actually this is related to npool. For example, for the scf run, i used > mpirun -np 16 pw.x -npool 8 < file.in > file.out > If I use the efg.x in the following way: > mpirun -np 16 efg.x -npool 8 < efg.in > efg.out > I will get 7 "error reading inputpp namelist" error. because the code is trying ot read from 8 processors and finds just one input. It is actually a bug that wil be (hopefully) fixed in the next release. Thank you for pointing out this and other problems. > I also tried > mpirun -np 16 efg.x -npool 1 < efg.in > efg.out > This time there was no reading inputpp namelist error. But I still get > the davcio error. Probably with a different npool, efg.x reassigns the > calculation differently than the previous scf run. correct: presently you cannot read data from a previous parallel run unless - wavefunctions are collected into a single file, or - you use the same number of processes and pools Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Mon Mar 21 16:55:05 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 21 Mar 2005 16:55:05 +0100 Subject: [Pw_forum] Re: matdyn error In-Reply-To: References: Message-ID: <200503211655.05826.giannozz@nest.sns.it> On Friday 18 March 2005 15:45, Eduardo Ariel Menendez P wrote: > I sent the following request one week ago, and have no answer. > I would appreciate any help. try to send a test job demonstrating the problem to pwscf at pwscf.org Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From proffess at yandex.ru Mon Mar 21 17:09:23 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Mon, 21 Mar 2005 19:09:23 +0300 (MSK) Subject: [Pw_forum] Error - wrong size In-Reply-To: <200503211327.58516.giannozz@nest.sns.it> References: <4236E8B9.000006.10848@camay.yandex.ru> <200503211327.58516.giannozz@nest.sns.it> Message-ID: <423EF1B3.000004.00512@mfront7.yandex.ru> Dear Paolo, Thank you very much for the fixing of the problem and sorry for the difficult test job. Best wishes, Sergey From sunsr at ihep.ac.cn Tue Mar 22 08:19:55 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Tue, 22 Mar 2005 15:19:55 +0800 Subject: [Pw_forum] dos of the carbon nanotube Message-ID: <200503220657.j2M6vGt7019141@mail.ihep.ac.cn> Dear all: I want calculate the DOS of the carbon nanotube with (5,5) structure.The pw.x runs well, but the dos.x tuns with problem. The input file for pw as follows: ----------------------------------------------------- &control calculation='nscf', restart_mode='from_scratch', prefix='Ctube-nscf' pseudo_dir = '/home/wien2k/pw/pseudo/', outdir='/biology/wien2k/pwwork/Ctube/' / &system ibrav = 6, celldm(1) =20, celldm(3)=0.2394284, nat= 20, ntyp= 1, ecutwfc = 40.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES C 12.011 C.pbe-van_bm.UPF ATOMIC_POSITIONS angstrom C 0.93573860 3.31131699 1.26700000 C -1.59377022 -3.04902292 1.26700000 C -0.50271511 3.40472623 1.26700000 C -2.70329970 -2.12885723 1.26700000 C 3.08335487 1.52956879 1.26700000 C 1.19080712 -3.22937432 1.26700000 C -2.86131670 1.91410875 1.26700000 C -3.39394299 0.57463906 1.26700000 C 3.44028122 0.13301675 1.26700000 C 2.40948395 -2.45947050 1.26700000 C 1.62444876 3.09064884 0.00000000 C -0.94149703 -3.36161970 0.00000000 C -1.21414299 3.27523422 0.00000000 C 0.50478527 -3.45564131 0.00000000 C 2.74004058 2.16534729 0.00000000 C -2.43950688 2.50114419 0.00000000 C -3.13155315 -1.54596793 0.00000000 C -3.49057844 -0.14177127 0.00000000 C 2.90963923 -1.93713889 0.00000000 C 3.44517320 -0.59032066 0.00000000 K_POINTS automatic 8 8 3 1 1 1 ------------------------------------------------------- the input file for dos.x as follows: -------------------------------------------------- &inputpp outdir='/biology/wien2k/pwwork/Ctube/old/' prefix='Ctube-nscf' fildos='Ctube-nscf.dos' Emin=5.0, Emax=25.0,DeltaE=0.1 / -------------------------------------------- the error comes out as follows: ---------------------------------- Program POST-PROC v.2.0.4 starts ... Today is 22Mar2005 at 15:11:53 nbndx = 80 nbnd = 40 natomwfc = 80 npwx = 8246 nelec = 80.00 nkb = 160 ngl = 3643 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from dos : error # 1 I need a gaussian broadening! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ---------------------------------------------------------------------------- but when I change the input file as follows: -------------------------------------------------------- &inputpp outdir='/biology/wien2k/pwwork/Ctube/old/' prefix='Ctube-nscf' fildos='Ctube-nscf.dos' Emin=5.0, Emax=25.0,DeltaE=0.1,degauss=0.D0 / ------------------------------------------------ the error message is as follows: ---------------------------------------------- Program POST-PROC v.2.0.4 starts ... Today is 22Mar2005 at 15:15:22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from dos : error # 146 reading inputpp namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ----------------------------------------------------------- who could help me to solve the problem? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From eyvaz_isaev at yahoo.com Tue Mar 22 13:12:03 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 22 Mar 2005 04:12:03 -0800 (PST) Subject: [Pw_forum] dos of the carbon nanotube In-Reply-To: 6667 Message-ID: <20050322121203.9564.qmail@web60304.mail.yahoo.com> Hi, For the DOS calculations please have a look at /examples/example08/run_example in your Espresso (PWSCF) source directory. Besides you use a slightly older version. There is no such a kind of message in v.2.1.2. According to a namelist for dos.x you should specify degauss1, but not degauss (thet is why you got error reading inputpp). In any case degauss or degauss1 should not equal 0.d0. So, you can do a nscf-calculation using the occupation='tetrahedra' option after scf step and then you do not need any degauss1. Hope it helps. Bests, Eyvaz. - -------- > the input file for dos.x as follows: > -------------------------------------------------- > &inputpp > outdir='/biology/wien2k/pwwork/Ctube/old/' > prefix='Ctube-nscf' > fildos='Ctube-nscf.dos' > Emin=5.0, Emax=25.0,DeltaE=0.1 > / > -------------------------------------------- > the error comes out as follows: > ---------------------------------- > > Program POST-PROC v.2.0.4 starts ... > Today is 22Mar2005 at 15:11:53 > > nbndx = 80 nbnd = 40 natomwfc = > 80 npwx = 8246 > nelec = 80.00 nkb = 160 ngl = > 3643 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from dos : error # 1 > I need a gaussian broadening! > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > ---------------------------------------------------------------------------- > > but when I change the input file as follows: > -------------------------------------------------------- > &inputpp > outdir='/biology/wien2k/pwwork/Ctube/old/' > prefix='Ctube-nscf' > fildos='Ctube-nscf.dos' > Emin=5.0, Emax=25.0,DeltaE=0.1,degauss=0.D0 > / > ------------------------------------------------ > the error message is as follows: > ---------------------------------------------- > Program POST-PROC v.2.0.4 starts ... > Today is 22Mar2005 at 15:15:22 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from dos : error # 146 > reading inputpp namelist > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > ----------------------------------------------------------- > who could help me to solve the problem? > > > Best Regards! > S. R. Sun > --------------------------------------------- > Beijing Synchrotron Radiation Facility > Institute of High Energy Physics > Chinese Academy of Sciences > P. O. Box 918, 100049 Beijing > P. R. China > Tel: 0086+10 88236710 > email:sunsr at ihep.ac.cn > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From nitya at iitk.ac.in Wed Mar 23 11:52:50 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Wed, 23 Mar 2005 16:22:50 +0530 (IST) Subject: [Pw_forum] Lowdin population analysis In-Reply-To: <20050322063744.5035.99039.Mailman@democritos.sissa.it> Message-ID: Dear PwScf Users, I am interested to do Lowdin population analysis. I want to know that what parameters do affect this analysis, e.g. ecutwfc, type of PP etc. What are typical defult values for such calculation for tranisiton metal oxides such as Nio, Mno etc. Thanks for any help. Regards. Nitya From xywu at imr.ac.cn Sat Mar 26 06:58:28 2005 From: xywu at imr.ac.cn (xywu) Date: Sat, 26 Mar 2005 13:58:28 +0800 Subject: [Pw_forum] about electric field potential in pp.x Message-ID: <4244FA04.5040903@imr.ac.cn> Dear all, I add a sawlike electric potential in SCF and want to get the electric potential from pp.x. But when i use the pp.x with plot_num=12, the electric field potential in output file is zero. But if i get the electric potential from pp.x without adding electric field in SCF, the error occurs as follows; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from punch_plot : error # -1 e_field is not calculated %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% what's the wrong with it. Please give me some advice. ! plot_num selects what is saved in filplot: ! 0=charge ! 1=total potential V_bare+V_H + V_xc ! 2=local ionic potential ! 3=local density of states at e_fermi ! 4=local density of electronic entropy ! 5=STM images ! 6=spin polarization (rho(up)-rho(down)) ! 7=|psi|^2 ! 8=electron localization function (ELF) ! 9=planar average of all |psi|^2 ! 10=integrated local density of states (ILDOS) from ! emin to emax (emin, emax in eV) ! if emax is not specified, emax=E_fermi ! 11=the V_bare + V_H potential ! 12=the electric field potential ! 13=the noncolinear magnetization. BTW, still another question about add_efield. In the file add_efield.f90 " !-------------------------------------------------------------------------- subroutine add_efield(rho,vpoten,etotefield) !-------------------------------------------------------------------------- ! ! This routine adds an electric field to the local potential. The ! field is made artificially periodic by introducing a saw-tooth ! potential. The field is parallel to a reciprocal lattice vector bg, ! according to the index edir. ! ! if dipfield is false the electric field correction is added to the ! potential given as input (the bare local potential) only ! at the first call to this routine. In the following calls ! the routine exit. ! ! if dipfield is true the dipole moment per unit surface is calculated ! and used to cancel the electric field due to periodic boundary ! conditions. This potential is added to the Hartree and xc potential ! in v_of_rho. NB: in this case the electric field contribution to the ! band energy is subtracted by deband. " " if (first) then WRITE( stdout,*) WRITE( stdout,'(5x,"Adding an external electric field")') WRITE( stdout,'(5x,"Intensity [a.u.]: ",f15.8)') eamp endif if (dipfield) WRITE( stdout,'(5x,"Dipole field [a.u.]: ", f15.8)') dip if (first) then WRITE( stdout,'(5x,"Potential amplitude [Ry]: ", f15.8)') vamp WRITE( stdout,'(5x,"Total length [points]: ", i5)') npoints WRITE( stdout,'(5x,"Total length [bohr rad]: ", f15.8)') length WRITE( stdout,'(5x,"Field is reversed between points: ",2i6)')nmax, nmax+ndesc endif " And in a typical output file of PW.x with efield: " Adding an external electric field Intensity [a.u.]: 0.01000000 Potential amplitude [Ry]: 0.24480000 Total length [points]: 200 Total length [bohr rad]: 61.20000000 Field is reversed between points: 1 161 " From mousumi at jncasr.ac.in Sat Mar 26 10:48:08 2005 From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly) Date: Sat, 26 Mar 2005 15:18:08 +0530 (IST) Subject: [Pw_forum] problem Message-ID: <41290.202.41.111.151.1111830488.squirrel@202.41.111.151> Dear Sir, I am trying to run pp.x ( post-processing after getting .pun, .wfc,.rho etc etc files from pw.x output at only Gamma-point) to understand band-by-band anlysis for acetic acid(CH3COOH) molecule, at Gamma-point only. After pp.x completes the run, taking its output, I need to run chdens.x to get proper format(.xsf) for visualization. For this purpose of post-processing, my input file for pp.x is, -------------------------------------------------------------------------- &INPUTPP prefix = CH3COOH_rel , outdir = '/home/mousumi/PWscf_GUI/acetic_acid_comps/tmp/' , filplot = CH3COOH_pp.dat , plot_num = 7, kpoint = 2, kband = 1, lsign = .false. , / -------------------------------------------------------------------------- Here, plot_num=7 option activates |psi|^2 and gives choice for analysis at some particular k-point and band. But the job stops giving the following error msg in the o/p file: ------------------------------------------------------------------------ Program POST-PROC v.2.0.4 starts ... Today is 26Mar2005 at 22:42: 4 nbndx = 20 nbnd = 12 natomwfc = 20 npwx = 28526 nelec = 24.00 nkb = 36 ngl = 1902 Calling punch_plot, plot_num = 7 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from punch_plot : error # 1 gamma_only not implemented for this plot %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ------------------------------------------------------------------------- Can you please help me, to understand why this error msg comes? What I should do now to get rid of this problem? Best regards, Mousumi. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Mar 26 18:32:02 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 26 Mar 2005 18:32:02 +0100 (CET) Subject: [Pw_forum] problem In-Reply-To: <41290.202.41.111.151.1111830488.squirrel@202.41.111.151> Message-ID: On Sat, 26 Mar 2005, Mousumi Upadhyay Kahaly wrote: > Dear Sir, dear mousumi, [...] > Calling punch_plot, plot_num = 7 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from punch_plot : error # 1 > gamma_only not implemented for this plot > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > > ------------------------------------------------------------------------- > > Can you please help me, to understand why this error msg comes? What > I should do now to get rid of this problem? i don't know this code very well, but i have a hunch what is going on. if you do a K_POINTS {gamma} calculation, you can cut down memory requirements and cpu time requirements by using some special algorithms that take advantage of the symmetry at the gamma point (e.g. wavefunction is real, not complex). programs written for the generic (multiple k-points) case, would have to detect the special case (which has happened here), and then convert the data to the generic case (which is obviously missing here, hence this error message). if you modify your input file to use K_POINTS {automatic} 1 1 1 0 0 0 instead, it will probably work. best regards, axel. > > Best regards, Mousumi. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From lsl0426 at yahoo.com Sat Mar 26 19:14:38 2005 From: lsl0426 at yahoo.com (Shihn Lun) Date: Sat, 26 Mar 2005 10:14:38 -0800 (PST) Subject: [Pw_forum] Phonon calculation on bcc Te In-Reply-To: <423EA5D5.4020400@sissa.it> Message-ID: <20050326181439.56077.qmail@web31103.mail.mud.yahoo.com> Hello Gironcoli, Thanks for your response, and I had found out why the phonon frequencies were not similar to other calculations (PRL.v77.p1151). I changed the pseudopotential from 'Te.pz-bhs.UPF'(pwscf website supplied) to FHI pseudopotential on the phonon calculations of Te, but the FHI pseudopotential that I used was from abinit website. Then, I got the answer that I wanted. Best regards, Shihn-lun. -- --- Stefano de Gironcoli wrote: > Shihn Lun wrote: > > >Hello all, > > > >I want to do phonon calculations on bcc Te, but I > >still could not obtain the phonon frequencies which > is > >similar > >to other calculations (PRL.v77.p1151). > > > >When I change the pseudopotential from > 'Te.pz-bhs.UPF' > >to FHI pseudopotential, the answer was not > improved. > > > >And I adjusted the parameters in input files for > many > >days, I still didn't konw what's wrong in my input > or > >other setup. > > > >Anyone could give me some suggestions ? > > > >Thanks in advance, > > > >Shihn Lun. > > > > > How many k-points are you using ? > In the PRL paper 112 monkhorst-pack points are used > in the bcc cell. > I include them if you want to try. > > best regards, > Stefano de Gironcoli __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From leoant21 at hotmail.com Mon Mar 28 05:08:04 2005 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Mon, 28 Mar 2005 03:08:04 +0000 Subject: [Pw_forum] Why there difference between my results and those reported. Message-ID: Dear everyone: I want to calculate band structure of MgB2, which is a superconductor, however what I got by pwscf is not the same with those reported in, for example, PRB86,4656, which follows the LAPW method. However, those results got from PP-PW methods are the same as that of LAPW method. Thus I want to know why there are differences and how can I get a reliable electronic structure which may be used to analyse to get properties of materials? And further more why I can't use pseudopotentials in format of .fhi, and will there be any differece in the results with different PPs? Thank you in advance. Here is my input file for MgB2: &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/pwscf/tmp/' , pseudo_dir = '/pwscf/pseudo/' , prefix = 'mgb' , tstress = .true. , tprnfor = .true. , tefield = .false. , / &SYSTEM ibrav = 4, celldm(1) = 5.829996, celldm(3) = 1.14100, nat = 3, ntyp = 2, ecutwfc = 30.0 , nbnd = 8, occupations = 'tetrahedra' , / &ELECTRONS conv_thr = 1.0d-8 , mixing_beta = 0.7 , diagonalization = 'cg' , / ATOMIC_SPECIES Mg 24.30500 Mg.pz-bhs.UPF B 10.81100 B.pz-bhs.UPF ATOMIC_POSITIONS alat Mg 0.000000000 0.000000000 0.000000000 B 0.500000000 0.288680000 0.570500000 B 0.000000000 0.577350000 0.570500000 K_POINTS automatic 30 30 30 1 1 1 _________________________________________________________________ ?????????????? MSN Messenger: http://messenger.msn.com/cn From hushujun at mail.sdu.edu.cn Mon Mar 28 06:38:42 2005 From: hushujun at mail.sdu.edu.cn (Shujun Hu) Date: Mon, 28 Mar 2005 12:38:42 +0800 Subject: [Pw_forum] About Compile error Message-ID: <311984722.26836@mail.sdu.edu.cn> Dear Drs, When i compiled the espresso, such information appeared: [root at localhost espresso]# make pw test -d bin || mkdir bin ( cd Modules; make all ) make[1]: Entering directory `/home/neshque/source file/espresso/Modules' Makefile:67: .dependencies: No such file or directory make[1]: *** No rule to make target `.dependencies'. Stop. make[1]: Leaving directory `/home/neshque/source file/espresso/Modules' make: *** [mods] Error 2 what is mean by these words? PC environment: Pentium4 3.0E (shut down the H-T), Redhat Linux 9.0, Intel_fc_8.0 Best wishes. Shujun Hu From hushujun at mail.sdu.edu.cn Mon Mar 28 09:02:01 2005 From: hushujun at mail.sdu.edu.cn (Shujun Hu) Date: Mon, 28 Mar 2005 15:02:01 +0800 Subject: [Pw_forum] More about the previous question. Message-ID: <311993321.10336@mail.sdu.edu.cn> Dear Drs, As there is no file named ".dependencies" in any folder after the "successful" compiling. "Successful" means that system gave me such information: setting DFLAGS... -D__LINUX -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW setting FDFLAGS... $(DFLAGS) setting RANLIB... echo setting MYLIB... blas_and_lapack configure: creating ./config.status config.status: creating make.sys config.status: creating make.rules I donnt know why. Best wishes. Shujun Hu From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Mar 28 11:25:37 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 28 Mar 2005 11:25:37 +0200 (CEST) Subject: [Pw_forum] About Compile error In-Reply-To: <311984722.26836@mail.sdu.edu.cn> Message-ID: On Mon, 28 Mar 2005, Shujun Hu wrote: SH> Dear Drs, dear shujun hu, SH> When i compiled the espresso, such information appeared: which _version_ of the espresso sources are you using? SH> [root at localhost espresso]# make pw SH> test -d bin || mkdir bin SH> ( cd Modules; make all ) SH> make[1]: Entering directory `/home/neshque/source file/espresso/Modules' SH> Makefile:67: .dependencies: No such file or directory SH> make[1]: *** No rule to make target `.dependencies'. Stop. SH> make[1]: Leaving directory `/home/neshque/source file/espresso/Modules' SH> make: *** [mods] Error 2 SH> SH> what is mean by these words? probably there was a problem running the makedeps.sh script. please type ./makedeps.sh in the main espresso directory and look for error messages. SH> PC environment: Pentium4 3.0E (shut down the H-T), Redhat Linux 9.0, Intel_fc_8.0 hmmm. make sure that you update the intel compiler to the latest patchlevel. early 8.0 versions had several severe problems. but that is unrelated to your problem. it may just give you wrong results (which is worse!). regards, axel kohlmeyer. SH> Best wishes. SH> SH> Shujun Hu SH> SH> SH> _______________________________________________ SH> Pw_forum mailing list SH> Pw_forum at pwscf.org SH> http://www.democritos.it/mailman/listinfo/pw_forum SH> SH> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From jaita at jncasr.ac.in Mon Mar 28 12:17:19 2005 From: jaita at jncasr.ac.in (Jaita Paul) Date: Mon, 28 Mar 2005 15:47:19 +0530 (IST) Subject: [Pw_forum] file size limit exceeded Message-ID: <44501.202.41.111.151.1112005039.squirrel@202.41.111.151> Hi. while running a code (pw.x) it stopped giving the following message: [1]+ File size limit exceedednohup ../../bin/pw.x on checking the tmp directory i found the size of the wavefuntion file to be ~ 2GB. so if i am to run programs which requires such disk space how am i to do it? i'm running it on a 32 bit machine with the following specifications: P4- 3.0 GHz,4GB RAM. Regards, Jaita From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Mar 28 12:31:07 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 28 Mar 2005 12:31:07 +0200 Subject: [Pw_forum] file size limit exceeded In-Reply-To: <44501.202.41.111.151.1112005039.squirrel@202.41.111.151> Message-ID: <200503281031.j2SAV7i10841@yello.theochem.ruhr-uni-bochum.de> On Mon, 28 Mar 2005 15:47:19 +0530 (IST) Jaita Paul wrote: > Hi. dear jaita, > while running a code (pw.x) it stopped giving the following message: > [1]+ File size limit exceedednohup ../../bin/pw.x > > on checking the tmp directory i found the size of the wavefuntion file to > be ~ 2GB. > so if i am to run programs which requires such disk space how am i to do it? > i'm running it on a 32 bit machine with the following specifications: > P4- 3.0 GHz,4GB RAM. the message may appear for a number of reasons with different resolutions: - the easiest way to resolve it, it so plainly avoid the problem and use a 64bit machine (e.g. opteron, itanium, alpha, etc.) - your operating system/kernel/file system may not include the large file support for 32bit systems: -> update to a newer distribution - your fortran compiler runtime does not support large files: -> update to a newer compiler - maximum file size has been limited by your sysadmin: have a look at the output of 'ulimit -s'. if there is a limit for the file size, try 'ulimit -f unlimited' and if that does not help, talk to your sysadmin. - if all of the above are not doable, you can still try running in parallel. each parallel instance will write its own, smaller wavefunction file. this may however give rise to problems on postprocessing (see the mailing list archive) and will reduce the performance of pw.x significantly. regards, axel. > Regards, > Jaita > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From eyvaz_isaev at yahoo.com Mon Mar 28 13:44:55 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 28 Mar 2005 03:44:55 -0800 (PST) Subject: [Pw_forum] Why there difference between my results and those reported. In-Reply-To: 6667 Message-ID: <20050328114455.15049.qmail@web60306.mail.yahoo.com> Hi, >however what I got by pwscf is not the same with those >reported in, for >example, PRB86,4656, which follows the LAPW method. I did even phonons for MgB2 and found it in good agreement with experiments. >Thus I want to > know why there are differences and how can I get a > reliable electronic > structure which may be used to analyse to get > properties of materials? May be you used k-points wrt lattice vectors, but they should be in cartesian. >And further more why I can't use pseudopotentials in > format of .fhi, and will > there be any differece in the results with different > PPs? You can use FHI PsP, but it should be converted to the UPF format. Please see /upftools directory. By the way, my apologies for my suggestion that one can convert TM PsP from ABINIT to the UPF format. Sorry, it is not correct. ncpp2upf can convert NC PsP generated by Paolo's atomic (ld1) code. Sure, using different PsPs you will get slighltly different (physical) results (i.e. lattice parameter, bulk modulus, band energies wrt the Fermi level, phonon modes, etc.). Though, total energies and bands themselves will be different. Nothing seems to be wrong in your input file. So, analyse your output files and k-points for band structure calculations. Bests, Eyvaz. > Thank you in advance. > Here is my input file for MgB2: > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/pwscf/tmp/' , > pseudo_dir = '/pwscf/pseudo/' , > prefix = 'mgb' , > tstress = .true. , > tprnfor = .true. , > tefield = .false. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 5.829996, > celldm(3) = 1.14100, > nat = 3, > ntyp = 2, > ecutwfc = 30.0 , > nbnd = 8, > occupations = 'tetrahedra' , > / > &ELECTRONS > conv_thr = 1.0d-8 , > mixing_beta = 0.7 , > diagonalization = 'cg' , > / > ATOMIC_SPECIES > Mg 24.30500 Mg.pz-bhs.UPF > B 10.81100 B.pz-bhs.UPF > ATOMIC_POSITIONS alat > Mg 0.000000000 0.000000000 0.000000000 > > B 0.500000000 0.288680000 0.570500000 > > B 0.000000000 0.577350000 0.570500000 > > K_POINTS automatic > 30 30 30 1 1 1 > > _________________________________________________________________ > ???????????????????????????? MSN Messenger: > http://messenger.msn.com/cn > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From hushujun at mail.sdu.edu.cn Mon Mar 28 14:41:31 2005 From: hushujun at mail.sdu.edu.cn (Shujun Hu) Date: Mon, 28 Mar 2005 20:41:31 +0800 Subject: [Pw_forum] About Compile error Message-ID: <312013691.08718@mail.sdu.edu.cn> Dear Dr. Kohlmeyer, Thanks for your reply. Maybe there is no error for the compiler, ifc 8.0, since i have used it for a long time. And there is no error for the compiling environment, because when i compiled the early version of espresso, it does work! I have run ./makedeps.sh as you suggested, such information appeared: [root at localhost espresso]# ./makedeps.sh ./makedeps.sh: line 21: test: /home/neshque/source: binary operator expected grep: .dependencies: No such file or directory By comparing the two different versions of espresso, 2.0.2 and 2.0.4, i find that after the configure process, there is no file named .dependencies in any folder of the new one. I donnt know why. Best wisher Shujun Hu From silviu at Princeton.EDU Mon Mar 28 14:14:47 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Mon, 28 Mar 2005 07:14:47 -0500 Subject: [Pw_forum] A problem with pp.x Message-ID: <4247F537.6010008@Princeton.EDU> Dear All, When using pp.x to generate density plots of molecular orbitals I have a strange problem: I manage to get density files only for the first 9 orbitals, but from the 10th on all density files come out to be identically zero. It is a spin-unrestricted calculation for a molecular system in vacuum. See below the input for pp.x and for pw.x which generated the wavefunctions. Any suggestion is greatly appreciated. Thanks, Silviu. --------------------------------------------------------------------------------------------------------- &inputPP prefix = 'DTN_CO_hbond', outdir = '/home/silviu/tmp/DTN_CO_hbond/', filplot = '/home/silviu/tmp/DTN_CO_hbond/DTN_orbital_den.dat', plot_num = 7, kpoint = 1, kband = 10 / --------------------------------------------------------------------------------------------------------- &control calculation='scf' pseudo_dir = '/home/silviu/Work/Pot/', outdir='/home/silviu/tmp/DTN_CO_hbond/' title='Test DTN_CO_hbond gamma only' prefix='DTN_CO_hbond' etot_conv_thr=1e-8, forc_conv_thr=1e-6, verbosity='high', / &system ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68, ecutwfc=30.0, nelec=135, ecutrho=180.0, nspin=2, nelup=68, neldw=67, occupations = 'from_input', starting_magnetization(1)=1.0, starting_magnetization(2)=0.0, starting_magnetization(3)=0.0, starting_magnetization(4)=0.0, starting_magnetization(5)=0.0, starting_magnetization(6)=0.0 / &electrons diagonalization='davidson', mixing_mode='plain', mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Fe 55.845 fe_PBE.van S 31.97207070 016-S-gpbe--bm.van O 15.9994 008-O-gpbe--bm.van N 14.003074002 007-N-gpbe--bm.van C 12.0107 006-C-gpbe--bm.van H 1.0079 001-H-gpbe--bm.van ATOMIC_POSITIONS {bohr} Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 S 0.11304998E+02 0.13262380E+02 0.15575250E+02 S 0.11532918E+02 0.13073796E+02 0.95542313E+01 S 0.17218271E+02 0.13470868E+02 0.12643983E+02 O 0.15784826E+02 0.79419992E+01 0.16960659E+02 O 0.58108997E+01 0.87424294E+01 0.86775991E+01 O 0.47305178E+01 0.15628119E+02 0.12189682E+02 O 0.10526325E+02 0.61433920E+01 0.12765676E+02 N 0.10943016E+02 0.17636183E+02 0.12431572E+02 N 0.16106110E+02 0.75557380E+01 0.86134922E+01 N 0.54538515E+01 0.92365466E+01 0.16722747E+02 C 0.12029425E+02 0.16521024E+02 0.10191009E+02 C 0.11891356E+02 0.16656483E+02 0.14795836E+02 C 0.15159513E+02 0.87937034E+01 0.10206898E+02 C 0.14947951E+02 0.90915554E+01 0.15258577E+02 C 0.69920627E+01 0.98707589E+01 0.10173031E+02 C 0.67098909E+01 0.10109927E+02 0.15104887E+02 C 0.19986851E+02 0.11413751E+02 0.12591169E+02 C 0.11092972E+02 0.83137246E+01 0.12696193E+02 C 0.63917900E+01 0.14151226E+02 0.12332573E+02 H 0.13960616E+02 0.16898237E+02 0.14860898E+02 H 0.11024086E+02 0.17719845E+02 0.16358428E+02 H 0.90163437E+01 0.17500478E+02 0.12380238E+02 H 0.14100285E+02 0.16755378E+02 0.10240702E+02 H 0.11267336E+02 0.17493751E+02 0.85188871E+01 H 0.21656485E+02 0.12570615E+02 0.12147971E+02 H 0.20295051E+02 0.10501624E+02 0.14434828E+02 H 0.19765371E+02 0.99495688E+01 0.11135089E+02 K_POINTS {automatic} 1 1 1 0 0 0 OCCUPATIONS 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 271 bytes Desc: not available Url : /pipermail/attachments/20050328/c3fb8bb6/attachment.vcf From giannozz at nest.sns.it Mon Mar 28 15:46:58 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 28 Mar 2005 15:46:58 +0200 Subject: [Pw_forum] problem In-Reply-To: <41290.202.41.111.151.1111830488.squirrel@202.41.111.151> References: <41290.202.41.111.151.1111830488.squirrel@202.41.111.151> Message-ID: <200503281546.58699.giannozz@nest.sns.it> On Saturday 26 March 2005 10:48, Mousumi Upadhyay Kahaly wrote: > Here, plot_num=7 option activates |psi|^2 and gives choice for > analysis at some particular k-point and band. > > But the job stops giving the following error msg in the o/p file: > ------------------------------------------------------------------------ > > Program POST-PROC v.2.0.4 starts ... The functionality you need should work in the most recent version (2.1.3). If you do not want to or cannot upgrade, see Axel's suggestion >[....] > from punch_plot : error # 1 > gamma_only not implemented for this plot Paolo From giannozz at nest.sns.it Mon Mar 28 15:51:18 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 28 Mar 2005 15:51:18 +0200 Subject: [Pw_forum] Phonon calculation on bcc Te In-Reply-To: <20050326181439.56077.qmail@web31103.mail.mud.yahoo.com> References: <20050326181439.56077.qmail@web31103.mail.mud.yahoo.com> Message-ID: <200503281551.18740.giannozz@nest.sns.it> On Saturday 26 March 2005 19:14, Shihn Lun wrote: > Thanks for your response, and I had found out why the > phonon frequencies were not similar to other > calculations (PRL.v77.p1151). > I changed the pseudopotential from > 'Te.pz-bhs.UPF'(pwscf website supplied) to FHI > pseudopotential on the phonon calculations of Te, > but the FHI pseudopotential that I used was from > abinit website. > Then, I got the answer that I wanted. could you please elaborate on that? Which pseudopotential gives the correct results? is Te.pz-bhs.UPF yielding good or bad phonons? It is very important for us to know if any of the pseudopotentials on the pwscf web site gives bad results. paolo From lsl0426 at yahoo.com Tue Mar 29 05:57:13 2005 From: lsl0426 at yahoo.com (Shihn Lun) Date: Mon, 28 Mar 2005 19:57:13 -0800 (PST) Subject: [Pw_forum] Phonon calculation on bcc Te In-Reply-To: 6667 Message-ID: <20050329035713.42447.qmail@web31102.mail.mud.yahoo.com> Hello Dr. Giannozzi, The FHI pseudopotential ( abinit website supplied) could yield the good phonon on bcc Te, but Te.pz-bhs.UPF couldn't. In addition, the FHI pseudopotential (abinit website) couldnt directly be used by pwscf so we must modify the files before performing. Best regards, Shihn-lun. -- --- Paolo Giannozzi wrote: > On Saturday 26 March 2005 19:14, Shihn Lun wrote: > > > Thanks for your response, and I had found out why > the > > phonon frequencies were not similar to other > > calculations (PRL.v77.p1151). > > I changed the pseudopotential from > > 'Te.pz-bhs.UPF'(pwscf website supplied) to FHI > > pseudopotential on the phonon calculations of Te, > > but the FHI pseudopotential that I used was from > > abinit website. > > Then, I got the answer that I wanted. > > could you please elaborate on that? Which > pseudopotential gives > the correct results? is Te.pz-bhs.UPF yielding good > or bad phonons? > It is very important for us to know if any of the > pseudopotentials on > the pwscf web site gives bad results. > > paolo > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Mail - 250MB free storage. Do more. Manage less. http://info.mail.yahoo.com/mail_250 From katalin.gaal-nagy at physik.uni-regensburg.de Tue Mar 29 12:21:05 2005 From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy) Date: Tue, 29 Mar 2005 12:21:05 +0200 (CEST) Subject: [Pw_forum] Phonon calculation on bcc Te In-Reply-To: <20050329035713.42447.qmail@web31102.mail.mud.yahoo.com> References: <20050329035713.42447.qmail@web31102.mail.mud.yahoo.com> Message-ID: Dear Shihn-lun, can you please explain with few words which kind of modifications you have done? Was it due to the radial grid points? Best wishes, Katalin > The FHI pseudopotential ( abinit website supplied) > could yield the good phonon on bcc Te, but > Te.pz-bhs.UPF > couldn't. > > In addition, the FHI pseudopotential (abinit website) > couldnt directly be used by pwscf so we must modify > the > files before performing. > > Best regards, > > Shihn-lun. From lilong at unc.edu Tue Mar 29 17:58:45 2005 From: lilong at unc.edu (Lilong Li) Date: Tue, 29 Mar 2005 10:58:45 -0500 Subject: [Pw_forum] ion_temperature with vc-relax Message-ID: <20050329155845.GA26206@polymath.physics.unc.edu> Dear PWscf users, Is there a good way to control ion temperature with vc-relax calculations? I am getting kinetic energy of ions like this with ion_temperature = 'rescaling' Ekin = 0.00000000 Ryd T = 0.0 K Etot = -331.97819184 Ekin = 4.25593718 Ryd T = ****** K Etot = -329.46480034 Ekin = 21.06231323 Ryd T = ****** K Etot = -304.20215949 Ekin = 250.44843631 Ryd T = ****** K Etot = -35.00847866 Ekin = ************** Ryd T = ****** K Etot = ************** Obviously the ions get too hot and the cell begins to expand. I very much appreciate your suggestions. Lilong From proffess at yandex.ru Tue Mar 29 19:14:57 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 29 Mar 2005 21:14:57 +0400 (MSD) Subject: [Pw_forum] Efficient parallelization Message-ID: <42498D11.000005.07212@mfront7.yandex.ru> Dear PWscf authors and users, I want to use efficiently pwscf code during the run, i.g. to use both k-point and G-parallelizations (reduce memory and speed up, if possible). For example, I have 4k-points and the next FFT mesh: FFT grid: ( 60,264,264) smooth grid: ( 44,192,192) I see that for G-level I can use only 24 processors. I also can use this number of cpus for k-points: mpirun -np 24 ./pw.x -npool -in file.inp I see at output: Number of processors in use: 24 K-points division: npool = 4 R & G space division: nprocp = 6 I see for k-points parallization everything is OK. But Is everything OK for G-parallelization? Thanks, Sergey From leoant21 at hotmail.com Wed Mar 30 03:52:15 2005 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Wed, 30 Mar 2005 01:52:15 +0000 Subject: [Pw_forum] Why there difference between my results and those Message-ID: Thank you for your kind help. In the output files(scf.out and band.out) I found something like below, which is alike those in the output files of si in example05. In scf out file: Cartesian axes site n. atom positions (a_0 units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( 0.5000000 0.2886800 0.5705000 ) 3 B tau( 3) = ( 0.0000000 0.5773500 0.5705000 ) number of k points= 3600 (tetrahedron method) cart. coord. in units 2pi/a_0 k( 1) = ( 0.0166667 0.0288675 0.0146071), wk = 0.0002963 k( 2) = ( 0.0166667 0.0288675 0.0438212), wk = 0.0002963 k( 3) = ( 0.0166667 0.0288675 0.0730353), wk = 0.0002963 In band.out crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.141000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.876424 ) .......... Cartesian axes site n. atom positions (a_0 units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( 0.5000000 0.2886800 0.5705000 ) 3 B tau( 3) = ( 0.0000000 0.5773500 0.5705000 ) number of k points= 283 gaussian broad. (ryd)= 0.0100 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0070671 k( 2) = ( 0.0000000 0.0100000 0.0000000), wk = 0.0070671 k( 3) = ( 0.0000000 0.0200000 0.0000000), wk = 0.0070671 Isn't these k-points in cartesian? And how can one adjust k-points to fit in different coordination? Regards Hongbin Zhang _________________________________________________________________ ??????????????? MSN Hotmail? http://www.hotmail.com From cbarreteau at cea.fr Wed Mar 30 09:27:38 2005 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Wed, 30 Mar 2005 09:27:38 +0200 (CEST) Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: <311993321.10336@mail.sdu.edu.cn> References: <311993321.10336@mail.sdu.edu.cn> Message-ID: <41940.132.166.21.1.1112167658.squirrel@dsm-mail> Dear all, I was trying to calculate the band structure of a spin polarized system. The self consistent (pw.x scf with special k points) and non self-consistent (pw.x nscf with k point line) run perfectly. However when I want to extract the band structure with bands.x I get the following error message: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from bands : error # -2 LSDA bands not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The code gives me an output which is made of the spin-up eigenvalues only... What is the problem here? thanks Cyrille -- ================================================ Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email: cbarreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ http://www-drecam.cea.fr/spcsi/index.php http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html ================================================ From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Mar 30 09:50:39 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 30 Mar 2005 09:50:39 +0200 Subject: [Pw_forum] Efficient parallelization In-Reply-To: <42498D11.000005.07212@mfront7.yandex.ru> Message-ID: <200503300750.j2U7odU15332@yello.theochem.ruhr-uni-bochum.de> On Tue, 29 Mar 2005 21:14:57 +0400 (MSD) "Sergey Lisenkov" wrote: > Dear PWscf authors and users, hi sergey, > I want to use efficiently pwscf code during the run, i.g. to use both k-point and G-parallelizations ( reduce memory and speed up, if possible). > > For example, I have 4k-points and the next FFT mesh: > > FFT grid: ( 60,264,264) > smooth grid: ( 44,192,192) > > I see that for G-level I can use only 24 processors. I also can use this number of cpus for k-points: > > mpirun -np 24 ./pw.x -npool -in file.inp i assume you have -npool 4 here, right? > > I see at output: > > Number of processors in use: 24 > K-points division: npool = 4 > R & G space division: nprocp = 6 > > I see for k-points parallization everything is OK. But Is everything OK for G-parallelization? looks perfectly. 6 times 4 is 24. the parallelization is first across the k-points, since those calculations are almost independent AND THEN for EACH k-point across g/r-space. the latter parallelization is less efficient, so the choice of the -npool parameters is very important for efficient use of your cpu resources (if you have multiple k-points). this is explained in the manual in more detail. regards, axel. > > Thanks, > Sergey > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Mar 30 10:05:05 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 30 Mar 2005 10:05:05 +0200 (CEST) Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: <41940.132.166.21.1.1112167658.squirrel@dsm-mail> Message-ID: On Wed, 30 Mar 2005, Cyrille Barreteau wrote: dear cyrille, CB> Dear all, CB> CB> I was trying to calculate the band structure of a spin polarized CB> system. The self consistent (pw.x scf with special CB> k points) and non self-consistent (pw.x nscf with k point line) CB> run perfectly. However when I want to extract the band structure CB> with bands.x I get the following error message: when reporting this kind of problem, please always state which version of the software you are using. CB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% CB> from bands : error # -2 CB> LSDA bands not implemented CB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% CB> CB> The code gives me an output which is made of the spin-up CB> eigenvalues only... CB> CB> What is the problem here? well, i have not witten that code, or have run it in this configuration, but what part of the error message is not clear to you? your version of bands.x has obviously not been programmed to handle spin polarized calculations. the results, that you get are just from the first set of data available (which happens to be the spin-up case). regards, axel. CB> CB> thanks CB> Cyrille CB> CB> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From cbarreteau at cea.fr Wed Mar 30 10:10:37 2005 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Wed, 30 Mar 2005 10:10:37 +0200 (CEST) Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: References: <41940.132.166.21.1.1112167658.squirrel@dsm-mail> Message-ID: <44165.132.166.21.1.1112170237.squirrel@dsm-mail> I am using version 2.1, see the output of band.x: Program POST-PROC v.2.1 starts ... Today is 25Mar2005 at 19: 2:37 Reading file fe_wire.save ... read complete Reading file fe_wire.save ... read complete nbndx = 15 nbnd = 15 natomwfc = 9 npwx = 6080 nelec = 8.00 nkb = 13 ngl = 9699 warning: negative or imaginary core charge -0.000006 0.000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from bands : error # -2 LSDA bands not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% On Mer 30 mars 2005 10:05, Axel Kohlmeyer a ?crit : > On Wed, 30 Mar 2005, Cyrille Barreteau wrote: > > > dear cyrille, > > CB> Dear all, > CB> > CB> I was trying to calculate the band structure of a spin polarized > CB> system. The self consistent (pw.x scf with special > CB> k points) and non self-consistent (pw.x nscf with k point line) > CB> run perfectly. However when I want to extract the band structure > CB> with bands.x I get the following error message: > > when reporting this kind of problem, please always state > which version of the software you are using. > > CB> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > CB> from bands : error # -2 > CB> LSDA bands not implemented > CB> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > CB> > CB> The code gives me an output which is made of the spin-up > CB> eigenvalues only... > CB> > CB> What is the problem here? > > well, i have not witten that code, or have run it in > this configuration, but what part of the error message > is not clear to you? > > your version of bands.x has obviously not been programmed > to handle spin polarized calculations. the results, that > you get are just from the first set of data available > (which happens to be the spin-up case). > > regards, > axel. > > CB> > CB> thanks > CB> Cyrille > CB> > CB> > > -- > > ======================================================================= > Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de > Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 > Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 > D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ > ======================================================================= > If you make something idiot-proof, the universe creates a better idiot. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Mar 30 10:23:55 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 30 Mar 2005 10:23:55 +0200 (CEST) Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: <44165.132.166.21.1.1112170237.squirrel@dsm-mail> Message-ID: On Wed, 30 Mar 2005, Cyrille Barreteau wrote: CB> I am using version 2.1, see the output of band.x: CB> you may want to try a newer version. here is what i found in the CVS changelog: 2005-01-05 18:42 dalcorso * PP/: bands.f90, cgracsc.f90: Bands.f90 generalized. Now it can deal with also with the LSDA, the noncolinear and the spin-orbit case. pwscf-2.1.2 was released on 2005-01-17 so it may include this. else you'll have to try the CVS version. axel. CB> Program POST-PROC v.2.1 starts ... CB> Today is 25Mar2005 at 19: 2:37 CB> CB> Reading file fe_wire.save ... CB> read complete CB> CB> Reading file fe_wire.save ... CB> read complete CB> CB> nbndx = 15 nbnd = 15 natomwfc = 9 npwx = 6080 CB> nelec = 8.00 nkb = 13 ngl = 9699 CB> warning: negative or imaginary core charge -0.000006 0.000000 CB> CB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% CB> from bands : error # -2 CB> LSDA bands not implemented CB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% CB> CB> CB> CB> CB> On Mer 30 mars 2005 10:05, Axel Kohlmeyer a ?crit : CB> > On Wed, 30 Mar 2005, Cyrille Barreteau wrote: CB> > CB> > CB> > dear cyrille, CB> > CB> > CB> Dear all, CB> > CB> CB> > CB> I was trying to calculate the band structure of a spin polarized CB> > CB> system. The self consistent (pw.x scf with special CB> > CB> k points) and non self-consistent (pw.x nscf with k point line) CB> > CB> run perfectly. However when I want to extract the band structure CB> > CB> with bands.x I get the following error message: CB> > CB> > when reporting this kind of problem, please always state CB> > which version of the software you are using. CB> > CB> > CB> CB> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% CB> > CB> from bands : error # -2 CB> > CB> LSDA bands not implemented CB> > CB> CB> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% CB> > CB> CB> > CB> The code gives me an output which is made of the spin-up CB> > CB> eigenvalues only... CB> > CB> CB> > CB> What is the problem here? CB> > CB> > well, i have not witten that code, or have run it in CB> > this configuration, but what part of the error message CB> > is not clear to you? CB> > CB> > your version of bands.x has obviously not been programmed CB> > to handle spin polarized calculations. the results, that CB> > you get are just from the first set of data available CB> > (which happens to be the spin-up case). CB> > CB> > regards, CB> > axel. CB> > CB> > CB> CB> > CB> thanks CB> > CB> Cyrille CB> > CB> CB> > CB> CB> > CB> > -- CB> > CB> > ======================================================================= CB> > Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de CB> > Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 CB> > Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 CB> > D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ CB> > ======================================================================= CB> > If you make something idiot-proof, the universe creates a better idiot. CB> > CB> > _______________________________________________ CB> > Pw_forum mailing list CB> > Pw_forum at pwscf.org CB> > http://www.democritos.it/mailman/listinfo/pw_forum CB> > CB> CB> _______________________________________________ CB> Pw_forum mailing list CB> Pw_forum at pwscf.org CB> http://www.democritos.it/mailman/listinfo/pw_forum CB> CB> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From sprokuda at dnk.ru Wed Mar 30 10:34:26 2005 From: sprokuda at dnk.ru (sprokuda) Date: Wed, 30 Mar 2005 12:34:26 +0400 Subject: [Pw_forum] PLEASE UNSUBSCRIBE ME !!! In-Reply-To: <200405071307.51772.giannozz@nest.sns.it> References: <601BA98F9E8C7645B7A0052ADBFCC714066EB7BE@atil.valrho.cea.fr> <200405071307.51772.giannozz@nest.sns.it> Message-ID: <1322453718.20050330123426@dnk.ru> I don't need the subscribtion anymore. regards, Sergey. From giannozz at nest.sns.it Wed Mar 30 12:50:43 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 30 Mar 2005 10:50:43 +0000 Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: References: Message-ID: <200503301050.43770.giannozz@nest.sns.it> On Wednesday 30 March 2005 08:23, Axel Kohlmeyer wrote: > you may want to try a newer version. here is what > i found in the CVS changelog: > > 2005-01-05 18:42 dalcorso > > * PP/: bands.f90, cgracsc.f90: > > Bands.f90 generalized. Now it can deal with also with the LSDA, > the noncolinear and the spin-orbit case. > > pwscf-2.1.2 was released on 2005-01-17 so it may include this. unfortunately it doesn't -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From cbarreteau at cea.fr Wed Mar 30 11:04:02 2005 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Wed, 30 Mar 2005 11:04:02 +0200 (CEST) Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: <200503301050.43770.giannozz@nest.sns.it> References: <200503301050.43770.giannozz@nest.sns.it> Message-ID: <46634.132.166.21.1.1112173442.squirrel@dsm-mail> I have just installed the last version 2.1.2 and I get the same error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from bands : error # -2 LSDA bands not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% this is definitely not implemented... I will extract the bands by hand :-) cyrille On Mer 30 mars 2005 12:50, Paolo Giannozzi a ?crit : > On Wednesday 30 March 2005 08:23, Axel Kohlmeyer wrote: > >> you may want to try a newer version. here is what >> i found in the CVS changelog: >> >> 2005-01-05 18:42 dalcorso >> >> * PP/: bands.f90, cgracsc.f90: >> >> Bands.f90 generalized. Now it can deal with also with the LSDA, >> the noncolinear and the spin-orbit case. >> >> pwscf-2.1.2 was released on 2005-01-17 so it may include this. > > unfortunately it doesn't > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From proffess at yandex.ru Wed Mar 30 11:21:18 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Wed, 30 Mar 2005 13:21:18 +0400 (MSD) Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: <46634.132.166.21.1.1112173442.squirrel@dsm-mail> References: <46634.132.166.21.1.1112173442.squirrel@dsm-mail> Message-ID: <424A6F8E.000003.29021@pantene.yandex.ru> Dear Cyrille, I use a code for band structure calculations written by Eyvas Isaev instead of bands.x code. It works very fast and doesn't need to use *.save file. As far as I know spin polarization case is implemented now. You may to want to contact with him. Best wishes, Sergey From eyvaz_isaev at yahoo.com Wed Mar 30 12:48:45 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 30 Mar 2005 02:48:45 -0800 (PST) Subject: [Pw_forum] Why there difference between my results and those In-Reply-To: 6667 Message-ID: <20050330104845.86281.qmail@web60307.mail.yahoo.com> Hi, --- ?? ???? wrote: > Thank you for your kind help. You are welcome. > number of k points= 283 gaussian broad. (ryd)= > 0.0100 ngauss = 0 > cart. coord. in units 2pi/a_0 > k( 1) = ( 0.0000000 0.0000000 > 0.0000000), wk = 0.0070671 > k( 2) = ( 0.0000000 0.0100000 > 0.0000000), wk = 0.0070671 > k( 3) = ( 0.0000000 0.0200000 > 0.0000000), wk = 0.0070671 > > Isn't these k-points in cartesian? And how can one > adjust k-points to fit > in different coordination? They are in cartesian, sure. If you have a R-point with (rx,ry,rz) coordinates with respect to basis vectors a,b,c, then the cartesian ones could be obtained according to transformation rx*ax+ry*bx+rz*cx for X, and similarly for Y and Z. For high symmetry k-points please have a look at a textbook, say Bradly&Cracknell, Ashcroft&Mermin, Cracknell&Wong, Kittel, etc. Bests, Eyvaz. __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From baroni at sissa.it Wed Mar 30 15:33:05 2005 From: baroni at sissa.it (Stefano Baroni) Date: Wed, 30 Mar 2005 15:33:05 +0200 Subject: [Pw_forum] LSDA bands not implemented In-Reply-To: <424A6F8E.000003.29021@pantene.yandex.ru> References: <46634.132.166.21.1.1112173442.squirrel@dsm-mail> <424A6F8E.000003.29021@pantene.yandex.ru> Message-ID: <392508118aeefd1c9bffed22ea5b670b@sissa.it> I think that if the authors of extra codes decided to make them available to the communinity, this would be much appreciated by most of us. SB On Mar 30, 2005, at 11:21 AM, Sergey Lisenkov wrote: > Dear Cyrille, > > I use a code for band structure calculations written by Eyvas Isaev > instead of bands.x code. It works very fast and doesn't need to use > *.save file. As far as I know spin polarization case is implemented > now. You may to want to contact with him. > > Best wishes, > Sergey > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) 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 -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 967 bytes Desc: not available Url : /pipermail/attachments/20050330/5e249f70/attachment.bin From dalcorso at sissa.it Wed Mar 30 17:26:42 2005 From: dalcorso at sissa.it (Andrea Dal Corso) Date: Wed, 30 Mar 2005 17:26:42 +0200 Subject: [Pw_forum] about electric field potential in pp.x In-Reply-To: <4244FA04.5040903@imr.ac.cn> References: <4244FA04.5040903@imr.ac.cn> Message-ID: <1112196402.3734.27.camel@dhpc-5-33.sissa.it> On Sat, 2005-03-26 at 13:58 +0800, xywu wrote: > Dear all, > > I add a sawlike electric potential in SCF and want to get the electric > potential from pp.x. > But when i use the pp.x with plot_num=12, the electric field potential > in output file is zero. Thank you for noticing this. You are right, there is a bug with plot_num=12. This will be fixed on the cvs version. > > But if i get the electric potential from pp.x without adding electric > field in SCF, the error occurs as follows; > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from punch_plot : error # -1 > e_field is not calculated > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > what's the wrong with it. > plot_num=12 is supposed to work only if tefield=.true. in the pw.x calculation, otherwise pp.x will not plot any field and stops with an error message. > Please give me some advice. > > ! plot_num selects what is saved in filplot: > ! 0=charge > ! 1=total potential V_bare+V_H + V_xc > ! 2=local ionic potential > ! 3=local density of states at e_fermi > ! 4=local density of electronic entropy > ! 5=STM images > ! 6=spin polarization (rho(up)-rho(down)) > ! 7=|psi|^2 > ! 8=electron localization function (ELF) > ! 9=planar average of all |psi|^2 > ! 10=integrated local density of states (ILDOS) from > ! emin to emax (emin, emax in eV) > ! if emax is not specified, emax=E_fermi > ! 11=the V_bare + V_H potential > ! 12=the electric field potential > ! 13=the noncolinear magnetization. > > BTW, still another question about add_efield. > > In the file add_efield.f90 > > " !-------------------------------------------------------------------------- > subroutine add_efield(rho,vpoten,etotefield) > !-------------------------------------------------------------------------- > ! > ! This routine adds an electric field to the local potential. The > ! field is made artificially periodic by introducing a saw-tooth > ! potential. The field is parallel to a reciprocal lattice vector bg, > ! according to the index edir. > ! > ! if dipfield is false the electric field correction is added to the > ! potential given as input (the bare local potential) only > ! at the first call to this routine. In the following calls > ! the routine exit. > ! > ! if dipfield is true the dipole moment per unit surface is calculated > ! and used to cancel the electric field due to periodic boundary > ! conditions. This potential is added to the Hartree and xc potential > ! in v_of_rho. NB: in this case the electric field contribution to the > ! band energy is subtracted by deband. > " > " if (first) then > WRITE( stdout,*) > WRITE( stdout,'(5x,"Adding an external electric field")') > WRITE( stdout,'(5x,"Intensity [a.u.]: ",f15.8)') eamp > endif > if (dipfield) WRITE( stdout,'(5x,"Dipole field [a.u.]: ", f15.8)') dip > if (first) then > WRITE( stdout,'(5x,"Potential amplitude [Ry]: ", f15.8)') vamp > WRITE( stdout,'(5x,"Total length [points]: ", i5)') npoints > WRITE( stdout,'(5x,"Total length [bohr rad]: ", f15.8)') length > WRITE( stdout,'(5x,"Field is reversed between points: ",2i6)')nmax, nmax+ndesc > endif > " > > And in a typical output file of PW.x with efield: > " > Adding an external electric field > Intensity [a.u.]: 0.01000000 > Potential amplitude [Ry]: 0.24480000 > Total length [points]: 200 > Total length [bohr rad]: 61.20000000 > Field is reversed between points: 1 161 > > " > >From the output file and the code in add_efield.f90, the "first" in the code is TRUE and the "dipfield" is FALSE, which means that the subroutine is only running only at the first call and the dipole correction in periodic boundary conditions is never used! Is it the truth? > > Yes this is true. However, from your output, the region where the field is reversed seems too large. This region is supposed to be a narrow region within the vacuum. > ------------------------------------------------------------ > Best regards > > Xiyong Wu(X.Y.Wu) > E_mail:xywu at imr.ac.cn > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it From nitya at iitk.ac.in Thu Mar 31 14:10:58 2005 From: nitya at iitk.ac.in (Nitya Nath) Date: Thu, 31 Mar 2005 17:40:58 +0530 (IST) Subject: [Pw_forum] Abinit Pseudopotentials In-Reply-To: <20050330053740.20745.49842.Mailman@democritos.sissa.it> Message-ID: Dear PwScf Users, I want to use Ab-init pseudo-potential files for PwScf. I am unable to change the abinit pseudo-potentials for PWSCF by fhi2upf.x utility. I want Mn, Oxygen, Li GGA-pseudo-potentials. thanks. With Regards. Nitya From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Mar 31 08:42:16 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 31 Mar 2005 08:42:16 +0200 (CEST) Subject: [Pw_forum] Abinit Pseudopotentials In-Reply-To: Message-ID: On Thu, 31 Mar 2005, Nitya Nath wrote: NN> Dear PwScf Users, dear nitya, NN> I want to use Ab-init pseudo-potential files for PwScf. I am unable to NN> change the abinit pseudo-potentials for PWSCF by fhi2upf.x utility. NN> I want Mn, Oxygen, Li GGA-pseudo-potentials. i can only recommend to be careful with the conversion of existing pseudopotentials. some of the converter utilities (have to) use heuristics that do not always work, to get the proper information for a conversion. in my experience uspp2upf.x/vdb2upf.x are the least and fhi2upf.x is the most problematic. probably a better bet is to use the tools included in espresso to create (and test) the pseudopotentials from scratch and just use the parameters (electron configuration and r-cut) from the existing pseudopotentials. i have done this a number of times for a different plane-wave pseudopotential code and it has worked very well. regards, axel. NN> thanks. NN> With Regards. NN> Nitya NN> NN> _______________________________________________ NN> Pw_forum mailing list NN> Pw_forum at pwscf.org NN> http://www.democritos.it/mailman/listinfo/pw_forum NN> NN> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From giannozz at nest.sns.it Thu Mar 31 11:24:15 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 31 Mar 2005 09:24:15 +0000 Subject: [Pw_forum] Abinit Pseudopotentials In-Reply-To: References: Message-ID: <200503310924.15903.giannozz@nest.sns.it> On Thursday 31 March 2005 12:10, Nitya Nath wrote: > I want to use Ab-init pseudo-potential files for PwScf. I am > unable to change the abinit pseudo-potentials for PWSCF by > fhi2upf.x utility. I don't know what formats abinit uses. The "fhi2upf.x" utility should work for files produced by the Fritz Haber pseudopotential code. For other formats, one may easily write a converter by adapting the existing routines, provided that the format to be converted is documented (the format used by PWscf is fully documented in upftools/UPF). > I want Mn, Oxygen, Li GGA-pseudo-potentials. Norm-conserving Mn? it is hopeless Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From eyvaz_isaev at yahoo.com Thu Mar 31 11:21:53 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 31 Mar 2005 01:21:53 -0800 (PST) Subject: [Pw_forum] Abinit Pseudopotentials In-Reply-To: 6667 Message-ID: <20050331092153.17290.qmail@web60309.mail.yahoo.com> Hi, In order to convert FHI PsP from ABINIT you have to remove the first 7 lines. Sure, you will be aware of some information used for PsP generation: exchange-correlation functional, lloc and atomic configuration. Bests, Eyvaz. --- Nitya Nath wrote: > Dear PwScf Users, > > I want to use Ab-init pseudo-potential files for > PwScf. I am unable to > change the abinit pseudo-potentials for PWSCF by > fhi2upf.x utility. > I want Mn, Oxygen, Li GGA-pseudo-potentials. > thanks. > With Regards. > Nitya > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From katalin.gaal-nagy at physik.uni-regensburg.de Thu Mar 31 11:55:45 2005 From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy) Date: Thu, 31 Mar 2005 11:55:45 +0200 (CEST) Subject: [Pw_forum] Abinit Pseudopotentials In-Reply-To: <20050331092153.17290.qmail@web60309.mail.yahoo.com> References: <20050331092153.17290.qmail@web60309.mail.yahoo.com> Message-ID: Hi all, some tips besides. I was working with a FHI pseudopotentails for Si which I was using with a version of the CP code and some FHI pseodopotentials for Si from the ABINIT side. It turned out, that "our" FHI pseudopotential is following exactly the exponential grid for the radial values whereas some FHI pseudopotentials for Si (I didn't check all pseudopotentials from the ABINIT homepage ...) do not exactly follow this grid. In my case it was the source of errors. Maybe it can help someone. Best wishes, Katalin P.S: There was someone time ago who mentioned some tricks for converting FHI pseudopotentials from the ABINIT side. Maybe he/she can explain it to this comunity. From mutombo at fzu.cz Thu Mar 31 19:14:40 2005 From: mutombo at fzu.cz (Pingo Mutombo) Date: Thu, 31 Mar 2005 12:14:40 -0500 Subject: [Pw_forum] Projected density of states In-Reply-To: References: Message-ID: <424C3000.9030002@fzu.cz> Dear PWSCF Users, How can I compute the projected density of states for selected atoms of a given supercell? I can calculate the total DOS for a Si(111)-7x7 surface. However I am unable to calculate the projected density of states probably because of the big size of the unit cell(249 atoms). At least I would like to calculate the projected density of states for selected Si atoms (adatom and rest atoms). Best regards, Pingo From g.ballabio at cineca.it Thu Mar 31 12:35:24 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Thu, 31 Mar 2005 12:35:24 +0200 (MEST) Subject: [Pw_forum] Projected density of states In-Reply-To: <424C3000.9030002@fzu.cz> (from mutombo@fzu.cz on Thu Mar 31 19:14:40 2005) References: <424C3000.9030002@fzu.cz> Message-ID: <1112265323l.16388l.1l@nb-ballabio.cineca.it> On 03/31/05 19:14:40, Pingo Mutombo wrote: > How can I compute the projected density of states for selected > atoms of a given supercell? I can calculate the total DOS for a > Si(111)-7x7 surface. However I am unable to calculate the > projected density of states probably because of the big size of > the unit cell(249 atoms). At least I would like to calculate the > projected density of states for selected Si atoms (adatom and rest > atoms). Hi Pingo, "density of states for selected atoms" isn't a well defined concept in density-functional theory. Indeed, wavefunctions computed by PWscf (or any other DFT code) are "collective" and can't be associated with any particular atom. You may project the wavefunctions onto atomic states: |psi> = (sum over atomic states) |atomic state> where "atomic state" is s, px, py, pz... for a particular atom; this gives you the "fraction" of wavefunction localized on that atom. Keep in mind however that this is an approximation, because atomic states of different atoms aren't orthogonal in general, thus they don't form an orthonormal set. As a result, the sum of such "fractions" over all atoms may not be exactly 1, and the sum of all "atomic" DOS may not equal the total DOS. Gerardo From mutombo at fzu.cz Thu Mar 31 20:06:44 2005 From: mutombo at fzu.cz (Pingo Mutombo) Date: Thu, 31 Mar 2005 13:06:44 -0500 Subject: [Pw_forum] Projected density of states In-Reply-To: <1112265323l.16388l.1l@nb-ballabio.cineca.it> References: <424C3000.9030002@fzu.cz> <1112265323l.16388l.1l@nb-ballabio.cineca.it> Message-ID: <424C3C34.1040006@fzu.cz> Hello Gerardo, Many thanks for the explanation. What I need is to project the wavefunctions onto atomic states of particular atoms. In my case, I want that "fraction" of the wavefunctions which are localised on adatoms and rest atoms. For some reasons , the program" projwfc" stops without giving any error message. I thought it was related to the size of the unit cell. Best regards, Pingo Gerardo Ballabio wrote: > On 03/31/05 19:14:40, Pingo Mutombo wrote: > >> How can I compute the projected density of states for selected atoms >> of a given supercell? I can calculate the total DOS for a >> Si(111)-7x7 surface. However I am unable to calculate the >> projected density of states probably because of the big size of the >> unit cell(249 atoms). At least I would like to calculate the >> projected density of states for selected Si atoms (adatom and rest >> atoms). > > > Hi Pingo, > "density of states for selected atoms" isn't a well defined concept > in density-functional theory. Indeed, wavefunctions computed by PWscf > (or any other DFT code) are "collective" and can't be associated with > any particular atom. > > You may project the wavefunctions onto atomic states: > > |psi> = (sum over atomic states) |atomic state> > > where "atomic state" is s, px, py, pz... for a particular atom; this > gives you the "fraction" of wavefunction localized on that atom. Keep > in mind however that this is an approximation, because atomic states > of different atoms aren't orthogonal in general, thus they don't form > an orthonormal set. As a result, the sum of such "fractions" over all > atoms may not be exactly 1, and the sum of all "atomic" DOS may not > equal the total DOS. > > Gerardo > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Quantum Potes Tantum Aude Odvaz se,kolik jen muzes. As much as you are able,that much dare to do. Aie de l'audace,autant que tu le peux. St.Thomas Aquinas ------------------------------------------------------------------------------------------- Dr.Pingo Mutombo Institute of Physics of the Academy of Sciences of the Czech republic Cukrovarnicka 10 162 53 Praha 6 Czech republic Tel:+420-220-318-528