From xhongjun at mail.ustc.edu.cn Sat Apr 3 15:57:05 2004 From: xhongjun at mail.ustc.edu.cn (xianghjun) Date: Sat, 03 Apr 2004 21:57:05 +0800 Subject: [Pw_forum] how to compile pwscf on hp-ux In-Reply-To: <200403241729.05087.giannozz@nest.sns.it> References: <40618F12.3020803@mi.infn.it> <200403241729.05087.giannozz@nest.sns.it> Message-ID: <406EC2B1.7070600@mail.ustc.edu.cn> Dear all: Had anyone successfully compiled pwscf2.0 on ia64-hp-hpux11.23 system? I tried to compile it but failed. You are welcome to give me some advice. Best regards, xianghjun From proffess at yandex.ru Sun Apr 4 09:26:25 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Sun, 4 Apr 2004 11:26:25 +0400 (MSD) Subject: [Pw_forum] how to compile pwscf on hp-ux In-Reply-To: <406EC2B1.7070600@mail.ustc.edu.cn> References: <40618F12.3020803@mi.infn.it> <200403241729.05087.giannozz@nest.sns.it> <406EC2B1.7070600@mail.ustc.edu.cn> Message-ID: <406FB8A1.00000B.23360@colgate.yandex.ru> Dear xianghjun, PWscf support now HP machines, see Make.hp or Make.hpMPI in install directory. I compiled PW both serial and mpi codes successfully. I suggest yourt HP machine is Itanium-based HP, but if you are using HP compiler - you should not have any problems. Best, Sergey From xhongjun at mail.ustc.edu.cn Mon Apr 5 08:11:37 2004 From: xhongjun at mail.ustc.edu.cn (xianghjun) Date: Mon, 05 Apr 2004 14:11:37 +0800 Subject: [Pw_forum] how to compile pwscf on hp-ux In-Reply-To: <406FB8A1.00000B.23360@colgate.yandex.ru> References: <40618F12.3020803@mi.infn.it> <200403241729.05087.giannozz@nest.sns.it> <406EC2B1.7070600@mail.ustc.edu.cn> <406FB8A1.00000B.23360@colgate.yandex.ru> Message-ID: <4070F899.5040901@mail.ustc.edu.cn> Dear Sergey: With your help,I have compiled PWSCF successfully with some minor modification to the Make.hpMPI file since my system is Itanium-based HP.Thanks for your help. My make.sys file is attached. Hope it will help others to compile pwscf on hpux ia64 machine. Regards, xianghjun Sergei Lisenkov wrote: >Dear xianghjun, > >PWscf support now HP machines, see Make.hp or Make.hpMPI in install directory. I compiled PW both serial and mpi codes successfully. I suggest yourt HP machine is Itanium-based HP, but if you are using HP compiler - you should not have any problems. > >Best, > Sergey >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: make.sys Url: /pipermail/attachments/20040405/7c5e2913/attachment.txt From proffess at yandex.ru Mon Apr 5 09:08:59 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Mon, 5 Apr 2004 11:08:59 +0400 (MSD) Subject: [Pw_forum] how to compile pwscf on hp-ux In-Reply-To: <4070F899.5040901@mail.ustc.edu.cn> References: <40618F12.3020803@mi.infn.it> <200403241729.05087.giannozz@nest.sns.it> <406EC2B1.7070600@mail.ustc.edu.cn> <406FB8A1.00000B.23360@colgate.yandex.ru> <4070F899.5040901@mail.ustc.edu.cn> Message-ID: <4071060B.000015.03232@tide.yandex.ru> Dear xianghjun, I really forgot, that MLIB library on IA-64 HP located in different directory than on HP PA-RISC machines. Thanks for your makefile. Best wishes, Sergey From pushpa at jncasr.ac.in Tue Apr 6 09:01:11 2004 From: pushpa at jncasr.ac.in (Raghani Pushpa) Date: Tue, 6 Apr 2004 12:31:11 +0530 (IST) Subject: [Pw_forum] (no subject) Message-ID: <47670.202.41.111.151.1081234871.squirrel@mercury.jncasr.ac.in> dear users, i was installing lapack on alpha machine, it linked all the files but while doing the test runs in one of the program it gives the following error forrtl: error (75): floating point exception 0: __FINI_00_remove_gp_range [0x3ff81a6c374] 1: __FINI_00_remove_gp_range [0x3ff81a7422c] 2: __FINI_00_remove_gp_range [0x3ff800d0b9c] 3: __FINI_00_remove_gp_range [0x3ffbf65bfdc] 4: slarrv_ does anybody have any idea which options should i use while compling so that this error disappears. if i use this lapack library while compiling pwscf, then i get the same error and the program stops. thanks, pushpa From manij at hotmail.com Tue Apr 6 15:35:18 2004 From: manij at hotmail.com (Manish Jain) Date: Tue, 06 Apr 2004 08:35:18 -0500 Subject: [Pw_forum] Electron Phonon coupling Message-ID: An HTML attachment was scrubbed... URL: /pipermail/attachments/20040406/4dc211a3/attachment.htm From manij at hotmail.com Tue Apr 6 16:05:59 2004 From: manij at hotmail.com (Manish Jain) Date: Tue, 06 Apr 2004 09:05:59 -0500 Subject: [Pw_forum] Re: Electron Phonon Coupling Message-ID: Sorry for the previous email in html format... Here is the message again in plain text. --------------------------------------------------------------------------------------------------------------- Hello users, I was wondering if I could calculate electron phonon coupling parameters for insulators/semiconductors using pwscf-2.0 and USPP. I just want to make sure because the documentation only talks about metals.... Any pointers will be appreciated. Thanks, Manish _________________________________________________________________ Get rid of annoying pop-up ads with the new MSN Toolbar ? FREE! http://toolbar.msn.com/go/onm00200414ave/direct/01/ From eyvaz_isaev at yahoo.com Tue Apr 6 18:09:07 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 6 Apr 2004 09:09:07 -0700 (PDT) Subject: [Pw_forum] Electron Phonon coupling In-Reply-To: Message-ID: <20040406160907.52131.qmail@web60308.mail.yahoo.com> Hi, It is because semiconductors and insulators do not have the Fermi surface. Bests, Eyvaz. --- Manish Jain wrote: --------------------------------- Hello users, I was wondering if I could calculate electron phonon coupling parameters for insulators/semiconductors using pwscf-2.0 and USPP. I just want to make sure because the documentation only talks about metals... Any pointers will be appreciated. Thanks, Manish --------------------------------- Free up your inbox with MSN Hotmail Extra Storage! Multiple plans available. _______________________________________________Pw_forum mailing listPw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum __________________________________ Do you Yahoo!? Yahoo! Small Business $15K Web Design Giveaway http://promotions.yahoo.com/design_giveaway/ From dchrobak at us.edu.pl Tue Apr 6 18:54:47 2004 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Tue, 06 Apr 2004 18:54:47 +0200 Subject: [Pw_forum] npt with |zeta| > 1 Message-ID: <4072E0D7.9040709@us.edu.pl> Hi, I'm a new Pwscf user. I have seen the following information during scf run: npt with |zeta| > 1: 76986, npt tot 364500, 21.12 % npt with rhoup < 0: 32, npt tot 364500, 0.01 % Is it wrong message? If yes what should I do to avoid this problem? What mean "zeta"? Best regards Darek Chrobak From giannozz at nest.sns.it Tue Apr 6 23:06:21 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 6 Apr 2004 23:06:21 +0200 Subject: [Pw_forum] npt with |zeta| > 1 In-Reply-To: <4072E0D7.9040709@us.edu.pl> References: <4072E0D7.9040709@us.edu.pl> Message-ID: <200404062306.21572.giannozz@nest.sns.it> On Tuesday 06 April 2004 18:54, Dariusz Chrobak wrote: > I'm a new Pwscf user. I have seen the following information during scf run: > > npt with |zeta| > 1: 76986, npt tot 364500, 21.12 % > > npt with rhoup < 0: 32, npt tot 364500, 0.01 % > > Is it wrong message? no, the message is correct :-) > If yes what should I do to avoid this problem? What mean "zeta"? it is likely that there is no real problem. With ultrasoft pseudopotentials, the charge density may have very small negative values. It usually happens with molecules in the empty space, it is usually harmless, it disappears with a higher cutoff for the charge density (ecutrho). Zeta is the spin polarization: zeta = (rho(up) - rho(down)) / (rho(up) + rho(down) 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 manij at hotmail.com Thu Apr 8 00:19:52 2004 From: manij at hotmail.com (Manish Jain) Date: Wed, 07 Apr 2004 17:19:52 -0500 Subject: [Pw_forum] Electron Phonon coupling Message-ID: Hi Eyvaz, Thanks for your response. I am a bit confused though. I was talking about calculating the electron phonon coupling matrix elements... As I understand, in semiconductors and insulators have these couplings. What is absent is the line width due to electron phonon scattering because of this because there are no states available at the fermi level. All I wanted to confirm was that I can calculate the coupling matrix elements with pwscf for insulators. I understand that taking it further and calculating the linewidths is not possible. Thanks, Manish >From: Eyvaz Isaev >Reply-To: pw_forum at pwscf.org >To: pw_forum at pwscf.org >Subject: Re: [Pw_forum] Electron Phonon coupling >Date: Tue, 6 Apr 2004 09:09:07 -0700 (PDT) > >Hi, > >It is because semiconductors and insulators do not >have the Fermi surface. > >Bests, >Eyvaz. >--- Manish Jain wrote: > >--------------------------------- > >Hello users, > >I was wondering if I could calculate electron phonon >coupling parameters for insulators/semiconductors >using pwscf-2.0 and USPP. I just want to make sure >because the documentation only talks about metals... > >Any pointers will be appreciated. > > >Thanks, > >Manish > > > > >--------------------------------- > Free up your inbox with MSN Hotmail Extra Storage! >Multiple plans available. >_______________________________________________Pw_forum >mailing >listPw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > >__________________________________ >Do you Yahoo!? >Yahoo! Small Business $15K Web Design Giveaway >http://promotions.yahoo.com/design_giveaway/ >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ MSN Toolbar provides one-click access to Hotmail from any Web page ? FREE download! http://toolbar.msn.com/go/onm00200413ave/direct/01/ From michele.lazzeri at lmcp.jussieu.fr Thu Apr 8 07:50:51 2004 From: michele.lazzeri at lmcp.jussieu.fr (Michele Lazzeri) Date: Thu, 08 Apr 2004 07:50:51 +0200 Subject: [Pw_forum] To Manish Jain about electron-phonon coupling References: Message-ID: <4074E83B.CFD81B6@lmcp.jussieu.fr> Manish Jain wrote: The electron phonon routine of PHONON is actually computing the electron-phonon coupling matrix elements you need. However, to print them properly you need some very minor modifications to the code. I have a simple patch doing the job, if you are interested you can contact me at at: michele.lazzeri at lmcp.jussieu.fr Sincerely, -- Michele Lazzeri LMCP - Universite' Pierre et Marie Curie Case 115, 4 Place Jussieu, F-75252, PARIS cedex 05, FRANCE Tel: +33-1-44275223, Fax: +33-1-44273785 From baroni at sissa.it Thu Apr 8 09:22:43 2004 From: baroni at sissa.it (Stefano Baroni) Date: Thu, 8 Apr 2004 09:22:43 +0200 Subject: [Pw_forum] To Manish Jain about electron-phonon coupling In-Reply-To: <4074E83B.CFD81B6@lmcp.jussieu.fr> References: <4074E83B.CFD81B6@lmcp.jussieu.fr> Message-ID: <86B247A3-892D-11D8-ADE5-000A95CDDD16@sissa.it> Thank you Michele. Why do not make the patch available for the next release of the code? Best wishes, SB On Apr 8, 2004, at 7:50 AM, Michele Lazzeri wrote: > Manish Jain wrote: > > > The electron phonon routine of PHONON is actually computing > the electron-phonon coupling matrix elements you need. > However, to print them properly you need some very minor > modifications to the code. > I have a simple patch doing the job, if you are interested > you can contact me at > at: michele.lazzeri at lmcp.jussieu.fr > > Sincerely, > > -- > Michele Lazzeri > LMCP - Universite' Pierre et Marie Curie > Case 115, 4 Place Jussieu, F-75252, PARIS cedex 05, FRANCE > Tel: +33-1-44275223, Fax: +33-1-44273785 > _______________________________________________ > 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 From xhongjun at mail.ustc.edu.cn Fri Apr 9 13:58:26 2004 From: xhongjun at mail.ustc.edu.cn (xianghjun) Date: Fri, 09 Apr 2004 19:58:26 +0800 Subject: [Pw_forum] about the fft grid Message-ID: <40768FE2.4020401@mail.ustc.edu.cn> Dear all: When I used ultrasoft pseudopotential,I often found the default fft grid is not enought to get the almost zero Gamma acoustic frequency. Does the fft grid avoid the wrap around error? If not,how can I get the smallest but accurate fft dimension without doing a lot of test? Thanks a lot. Best regards, xianghjun From xhongjun at mail.ustc.edu.cn Sun Apr 11 04:16:46 2004 From: xhongjun at mail.ustc.edu.cn (xianghjun) Date: Sun, 11 Apr 2004 10:16:46 +0800 Subject: [Pw_forum] To Manish Jain about electron-phonon coupling In-Reply-To: <4074E83B.CFD81B6@lmcp.jussieu.fr> References: <4074E83B.CFD81B6@lmcp.jussieu.fr> Message-ID: <4078AA8E.8040005@mail.ustc.edu.cn> Michele Lazzeri wrote: >Manish Jain wrote: > > >The electron phonon routine of PHONON is actually computing >the electron-phonon coupling matrix elements you need. >However, to print them properly you need some very minor >modifications to the code. >I have a simple patch doing the job, if you are interested >you can contact me at >at: michele.lazzeri at lmcp.jussieu.fr > >Sincerely, > > > I have tested the Al case in X point(example7). I add a line filelph='X.elph' to the al.elph.in file to get the results in a file. I find the two X.elph files differ when running in parallel and in serial. Is it the bug your found? How to cure it ? Thanks a lot. The two X.elph files are attached. Best regards, xianghjun -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: X.elph.para Url: /pipermail/attachments/20040411/100976b5/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: X.elph.serial Url: /pipermail/attachments/20040411/100976b5/attachment-0001.txt From himanshu at apsara.barc.ernet.in Mon Apr 12 09:14:37 2004 From: himanshu at apsara.barc.ernet.in (himanshu at apsara.barc.ernet.in) Date: Mon, 12 Apr 2004 12:44:37 +0530 (IST) Subject: [Pw_forum] problem in k pt parallelization of ph.x in pwscf 2.0.1 Message-ID: <1081754077.407a41ddad15c@bts.barc.ernet.in> Dear pwscf users I have compilesd pwscf 2.0.1 with absoft compiler on linux beowellf cluster using mpich. pw.x and phcg.x is working properly. But ph.x is working only with npr parallelization ( PW parallelization), when K point parallelization is used then it does not works,it runs without any output. Following is the output of example2 Program PHONON v.2.0.1 starts ... Today is 12Apr2004 at 12:18:33 Parallel version (MPI) Number of processors in use: 4 K-points division: npool = 2 R & G space division: nprocp = 2 Ultrasoft (Vanderbilt) Pseudopotentials Thanks in anticipation With Best Regards Himanshu Kumar Poswal ------------------------------------------------- From eyvaz_isaev at yahoo.com Mon Apr 12 21:58:10 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 12 Apr 2004 12:58:10 -0700 (PDT) Subject: [Pw_forum] Error running on SP2 In-Reply-To: <4071060B.000015.03232@tide.yandex.ru> Message-ID: <20040412195810.88635.qmail@web60310.mail.yahoo.com> Dear all, I have met an error when I tried to run a job on parallel IBM/SP2 using the PWSCF_2.0.1. Namely, a job stops when pw.x tries to read input file: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 90 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... As it is seen from the subroutine read_namelists.f90 due to some reason (unknown to me, unfortunately) mp_bcast returns non-zero ios and, as a consequent, the program stops. Even I tried to start the first script from pw_examples, I got the same error. A script I tried to start works well on my Linux-based PC (single CPU). By the way it turned out that "configure" does not work properly on SP2, there is a report file: ./configure checking build system type... powerpc-ibm-aix5.1.0.0 checking for mpxlf90_r... mpxlf90_r checking for Fortran 77 compiler default output...a.out checking whether the Fortran 77 compiler works... configure: error: cannot run Fortran 77 compiled programs. If you meant to cross compile, use `--host'. See `config.log' for more details. The make.sys I used to compile was generated in the old-configure manner (configure_old ibmsp). Any suggetions are appreciated. Bests, Eyvaz. __________________________________ Do you Yahoo!? Yahoo! Tax Center - File online by April 15th http://taxes.yahoo.com/filing.html From giovanni.cangiani at epfl.ch Tue Apr 13 12:36:50 2004 From: giovanni.cangiani at epfl.ch (Giovanni Cangiani) Date: Tue, 13 Apr 2004 12:36:50 +0200 Subject: [Pw_forum] AMD64 and IFC ... and PGI In-Reply-To: <401E60D7.9050305@ictp.trieste.it> References: <40193116.7040006@lsbu.ac.uk> <200401301917.00051.giannozz@nest.sns.it> <401E60D7.9050305@ictp.trieste.it> Message-ID: <1081852609.18552.19.camel@algopc151.epfl.ch> Hi Ralph and all pw_forum, did you have the chance to try with pgi5.1 ? If yes, did you get the same kind of errors ? I could compile (=get a binary executable) both pw.x and ph.x with pgi5.1 (64bit mode) on opteron, but it seems that the problem is still there. All tests from Example1 as well as the pw.x part of Example2 are apparently working fine. On the other hand, ph.x tests from Example2 crash with segmentation fault. I am still playing with compilation flags because I could not yet avoid strange alignment warning (see below) which might very well be the cause of the failure. I attach my make.sys if you want to have a look.... once I will find out a correct way to compile the code I promise to include it in the configure.am file. Thanks to all the pwscf team for the great job you are doing. Best, giovanni .... .... /usr/bin/ld: Warning: alignment 16 of symbol `g_psi_mod_0_' in ../PW/g_psi_mod.o is smaller t han 32 in ../PW/regterg.o /usr/bin/ld: Warning: alignment 16 of symbol `berry_phase_0_' in ../Modules/berry_phase.o issmaller than 32 in ../PW/clean_pw.o /usr/bin/ld: Warning: alignment 16 of symbol `bfgs_module_2_' in ../Modules/bfgs_module.o issmaller than 32 in ../PW/input.o /usr/bin/ld: Warning: alignment 16 of symbol `control_flags_2_' in ../Modules/control_flags.o is smaller than 32 in add_dkmds.o /usr/bin/ld: Warning: alignment 16 of symbol `control_flags_0_' in ../Modules/control_flags.o is smaller than 32 in add_dkmds.o .... .... On Mon, 2004-02-02 at 15:38, Ralph Gebauer wrote: > With pwscf and the pgi 5.0 compiler we are able to obtain > a binary executable, however, that executable only works > for very small systems. In bigger systems, the program > crashes with segmentation faults, which result clearly from > a compiler bug. This error is reproducable on a 32 bit > compilation with the same pgi 5.0 compiler on a pentium 4, > so it is not opteron related. > > We will soon check pgi 5.1 and the absoft compilers. But up to now, > we could not run pwscf properly on an opteron in 64 bit mode. > > Ralph > -------------- next part -------------- # make.sys. Generated from make.sys.in by configure. CC = /usr/local/bin/gcc CCFLAGS = -O3 -m64 $(DFLAGS) $(IFLAGS) # See include/machine.h.README for a list of precompilation options # (possible arguments to -D or -U) and their meaning #DFLAGS = -D__LINUX64 -DHAS_ZHEGVX -D__FFTW -D__GNU_LINK -D__PGI DFLAGS = -D__LINUX64 -DHAS_ZHEGVX -D__FFTW -D__PGI IFLAGS = -I. -I../include -I../Modules -I../PW -I../PH CPP = /lib/cpp CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) F77 = /opt/pgi/linux86-64/5.1/bin/pgf77 F90 = /opt/pgi/linux86-64/5.1/bin/pgf90 FFLAGS = -tp k8-64 -fast -Mscalarsse -Mdalign -Mi4 $(IFLAGS) F77FLAGS = $(FFLAGS) F90FLAGS = $(FFLAGS) $(DFLAGS) F77FLAGS_NOOPT = -O0 LD = /opt/pgi/linux86-64/5.1/bin/pgf90 LDFLAGS = $(LIBOBJS) $(LIBS) LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a # LIBS must contain the location of all needed external libraries LAPACK = -llapack -lblas #LAPACK = -L/usr/local/mathlib/gcc64/ -latlas_opteron #LAPACK = -lacml -lpgmp -lpgc -L/usr/lib64 -lpthread FFTW = -L/usr/lib64 -ldfftw LIBS = $(LAPACK) $(FFTW) # 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 = AR = ar ARFLAGS = ruv From giannozz at nest.sns.it Tue Apr 13 15:04:35 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 13 Apr 2004 15:04:35 +0200 Subject: [Pw_forum] problem in k pt parallelization of ph.x in pwscf 2.0.1 In-Reply-To: <1081754077.407a41ddad15c@bts.barc.ernet.in> References: <1081754077.407a41ddad15c@bts.barc.ernet.in> Message-ID: <200404131504.35231.giannozz@nest.sns.it> On Monday 12 April 2004 09:14, himanshu at apsara.barc.ernet.in wrote: > I have compilesd pwscf 2.0.1 with absoft compiler on linux beowellf > cluster using mpich. pw.x and phcg.x is working properly. But ph.x is > working only with npr parallelization ( PW parallelization), when K point > parallelization is used then it does not works,it runs without any output. please try the attached patch and let us know if it fixes your problem. Save the patch file in the root directory of the distribution, then: gunzip patch-2-0p3.gz patch -p1 < patch-2-0p3 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 -------------- next part -------------- A non-text attachment was scrubbed... Name: patch-2-0p3.gz Type: application/x-gzip Size: 3732 bytes Desc: not available Url : /pipermail/attachments/20040413/67981a7b/attachment.bin From giannozz at nest.sns.it Tue Apr 13 15:29:38 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 13 Apr 2004 15:29:38 +0200 Subject: [Pw_forum] about the fft grid In-Reply-To: <40768FE2.4020401@mail.ustc.edu.cn> References: <40768FE2.4020401@mail.ustc.edu.cn> Message-ID: <200404131529.38841.giannozz@nest.sns.it> On Friday 09 April 2004 13:58, xianghjun wrote: > When I used ultrasoft pseudopotential, I often found the default > fft grid is not enought to get the almost zero Gamma acoustic > frequency. Does the fft grid avoid the wrap around error? yes it does, but it cannot avoid the loss of translational invariance caused by the exchange-correlation functional. Larger cutoffs (ecutrho) can reduce such error, but you should be able to get almost zero Gamma acoustic frequencies by simply imposing the Acustic Sum Rule 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 Tue Apr 13 15:46:35 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 13 Apr 2004 15:46:35 +0200 Subject: [Pw_forum] Error running on SP2 In-Reply-To: <20040412195810.88635.qmail@web60310.mail.yahoo.com> References: <20040412195810.88635.qmail@web60310.mail.yahoo.com> Message-ID: <200404131546.35431.giannozz@nest.sns.it> On Monday 12 April 2004 21:58, Eyvaz Isaev wrote: > I have met an error when I tried to run a job on > parallel IBM/SP2 using the PWSCF_2.0.1 [...] > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_namelists : error # 90 > reading namelist control > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... if there is no error in namelist control, either the code is finding nothing in the input stream, or the code is expecting something else as namelist delimiter. Experiment with settings of XLFRTEOPTS ("namelist=old" or "namelist=new") and with "&end" instead of "/", on just one processor. > By the way it turned out that "configure" does not > work properly on SP2 it does, but many SP machines are configured in strange ways that make interactive execution of a simple test program impossible 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 Tue Apr 13 16:05:41 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 13 Apr 2004 07:05:41 -0700 (PDT) Subject: [Pw_forum] Error running on SP2 In-Reply-To: <200404131546.35431.giannozz@nest.sns.it> Message-ID: <20040413140541.14587.qmail@web60302.mail.yahoo.com> Dear Paolo, Thanks a lot, I will try soon. Yes, I also suggested that misconfiguring is connected to SP, because a job should be submitted using SP-specific commands. But I was not sure. Bests, Eyvaz. --- Paolo Giannozzi wrote: > On Monday 12 April 2004 21:58, Eyvaz Isaev wrote: > > > I have met an error when I tried to run a job on > > parallel IBM/SP2 using the PWSCF_2.0.1 [...] > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from read_namelists : error # 90 > > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > if there is no error in namelist control, either the > code is finding > nothing in the input stream, or the code is > expecting something > else as namelist delimiter. Experiment with settings > of > XLFRTEOPTS ("namelist=old" or "namelist=new") and > with > "&end" instead of "/", on just one processor. > > > By the way it turned out that "configure" does not > > work properly on SP2 > > it does, but many SP machines are configured in > strange > ways that make interactive execution of a simple > test > program impossible > > 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 __________________________________ Do you Yahoo!? Yahoo! Small Business $15K Web Design Giveaway http://promotions.yahoo.com/design_giveaway/ From giannozz at nest.sns.it Tue Apr 13 16:17:37 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 13 Apr 2004 16:17:37 +0200 Subject: [Pw_forum] To Manish Jain about electron-phonon coupling In-Reply-To: <4078AA8E.8040005@mail.ustc.edu.cn> References: <4074E83B.CFD81B6@lmcp.jussieu.fr> <4078AA8E.8040005@mail.ustc.edu.cn> Message-ID: <200404131617.37770.giannozz@nest.sns.it> On Sunday 11 April 2004 04:16, xianghjun wrote: > I find the two X.elph files differ when running in parallel and in serial. they don't actually differ, but it looks like more than one processor is trying to write to the same file. Does this happen with the unmodified version of code ? with k-point parallelization (pols) or in all cases? 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 goranka.bilalbegovic at zg.htnet.hr Tue Apr 13 21:38:46 2004 From: goranka.bilalbegovic at zg.htnet.hr (Goranka Bilalbegovic) Date: Tue, 13 Apr 2004 21:38:46 +0200 Subject: [Pw_forum] periodic cells for examples stm and 12 Message-ID: <407C41C6.90708@zg.htnet.hr> Hello, I was looking at input files in the examples using pwi2xsf.sh and XCrySDen option for representation of several periodic unit cells. I do not understand images for two inputs. (1) STM example, AlAs110re.scf.in One cell looks OK, but the option to see 2 cells along x gives only one part of the initial cell attached, and then only this part repeats for 3,4... cells. (2) example 12, AlwireH.scf.in For this example, I do not understand an image for one cell. For pure Al wire there are 4 chains in the image of one cell, and for wire with an impurity there are 2 pure Al chains and 2 chains with H atoms. Then cell for an impurity repeats along x in a way I am not able to connect with periodic images of one wire with an impurity. Thanks for help. Best regards, Goranka From xhongjun at mail.ustc.edu.cn Wed Apr 14 03:58:34 2004 From: xhongjun at mail.ustc.edu.cn (xianghjun) Date: Wed, 14 Apr 2004 09:58:34 +0800 Subject: [Pw_forum] To Manish Jain about electron-phonon coupling In-Reply-To: <200404131617.37770.giannozz@nest.sns.it> References: <4074E83B.CFD81B6@lmcp.jussieu.fr> <4078AA8E.8040005@mail.ustc.edu.cn> <200404131617.37770.giannozz@nest.sns.it> Message-ID: <407C9ACA.3020202@mail.ustc.edu.cn> Paolo Giannozzi wrote: >On Sunday 11 April 2004 04:16, xianghjun wrote: > > > >>I find the two X.elph files differ when running in parallel and in serial. >> >> > >they don't actually differ, but it looks like more than one processor >is trying to write to the same file. Does this happen with the unmodified >version of code ? with k-point parallelization (pols) or in all cases? > >Paolo > > > Yes,you are right:it suffers from that more than one processor is trying to write to the same file. Since I don't have the version modified by Michele Lazzeri,I test it only with the official PW2.0.1 version.As for the k-point parallelization,I have the same problem as Himanshu Kumar Poswal. After apply the patch patch-2-0p3.gz you supplied,I have successfully run ph.x in k-points parallel. Also after some minor modification,I resolve the writing file problem in a very crude way.Now it gives the correct results both in parallel(include k-points parallel) and in serial. My elphon.f90 is attached. Thanks a lot for your help. Regards, xianghjun -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: elphon.f90 Url: /pipermail/attachments/20040414/ff9a09de/attachment.txt From yanming_ma at hotmail.com Wed Apr 14 20:19:27 2004 From: yanming_ma at hotmail.com (ma Yanming) Date: Thu, 15 Apr 2004 02:19:27 +0800 Subject: [Pw_forum] partial phonon density of states Message-ID: Dear Users, Does anyone know how to calculate the partial phonon DOS (density of states) using PWSCF? I have a compound like CuBr. I want to look at the phonon DOS contributed only from Cu. Any comments. Yanming Ma PhD Steacie Institute for Molecular Sciences, National Research Councils of Canada. 100 Sussex K1A 0R6 _________________________________________________________________ ???? MSN Explorer: http://explorer.msn.com/lccn/ From andrea.vittadini at unipd.it Thu Apr 15 09:39:35 2004 From: andrea.vittadini at unipd.it (Andrea Vittadini) Date: 15 Apr 2004 09:39:35 +0200 Subject: [Pw_forum] Restart of spin polarized calculations in pwscf 2.0.1 Message-ID: <1082014775.1231.27.camel@tond.chin.unipd.it> Hi, I'm running some spin-polarized calculations which need to be restarted. My problem is that whereas the 1.3.0 code used to do it smoothly, PWSCF 2.0.1 asks for the "starting_magnetization" card, which obviously means loosing information of the previous run. Any hint? A. Vittadini -- Andrea Vittadini EMAIL : andrea.vittadini at unipd.it ISTM-CNR, via Marzolo 1 PHONE : +39 049 827 5235 I-35131 Padova, Italy FAX : +39 049 827 5161 From sbraccia at sissa.it Thu Apr 15 13:22:54 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Thu, 15 Apr 2004 13:22:54 +0200 Subject: [Pw_forum] Restart of spin polarized calculations in pwscf 2.0.1 In-Reply-To: <1082014775.1231.27.camel@tond.chin.unipd.it> References: <1082014775.1231.27.camel@tond.chin.unipd.it> Message-ID: <200404151322.54978.sbraccia@sissa.it> On Thursday 15 April 2004 09:39 am, Andrea Vittadini wrote: > Hi, I'm running some spin-polarized calculations which need to be > restarted. My problem is that whereas the 1.3.0 code used to do it > smoothly, PWSCF 2.0.1 asks for the "starting_magnetization" card, which > obviously means loosing information of the previous run. > Any hint? > > A. Vittadini Dear Andrea, when you restart a calculation the charge density should be read from file and the starting_magnetization keyword should not be used so that you do not loose any information by setting that keywork (but is needed if the file with the old charge density is not there). Let me know if you have any evidence that things are going different. carlo sbraccia From andrea.vittadini at unipd.it Fri Apr 16 10:13:48 2004 From: andrea.vittadini at unipd.it (Andrea Vittadini) Date: 16 Apr 2004 10:13:48 +0200 Subject: [Pw_forum] Restart of spin polarized calculations in pwscf 2.0.1 In-Reply-To: <20040416053702.11039.58222.Mailman@democritos.sissa.it> References: <20040416053702.11039.58222.Mailman@democritos.sissa.it> Message-ID: <1082103229.1326.5.camel@tond.chin.unipd.it> Hi Carlo, I have tried to run the same job file with pwscf 1.3.0 and pwscf 2.0.1. The old code runs o.k., the new one fails to restart. Andrea Vittadini Il ven, 2004-04-16 alle 07:37, pw_forum-request at pwscf.org ha scritto: > > Dear Andrea, > when you restart a calculation the charge density should be read from file and > the starting_magnetization keyword should not be used so that you do not > loose any information by setting that keywork (but is needed if the file with > the old charge density is not there). Let me know if you have any evidence > that things are going different. > carlo sbraccia > > > > --__--__-- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest -- Andrea Vittadini EMAIL : andrea.vittadini at unipd.it ISTM-CNR, via Marzolo 1 PHONE : +39 049 827 5235 I-35131 Padova, Italy FAX : +39 049 827 5161 From sbraccia at sissa.it Fri Apr 16 12:06:11 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Fri, 16 Apr 2004 12:06:11 +0200 Subject: [Pw_forum] Restart of spin polarized calculations in pwscf 2.0.1 In-Reply-To: <1082103229.1326.5.camel@tond.chin.unipd.it> References: <20040416053702.11039.58222.Mailman@democritos.sissa.it> <1082103229.1326.5.camel@tond.chin.unipd.it> Message-ID: <200404161206.12316.sbraccia@sissa.it> On Friday 16 April 2004 10:13 am, Andrea Vittadini wrote: > Hi Carlo, > > I have tried to run the same job file with pwscf 1.3.0 and pwscf 2.0.1. > The old code runs o.k., the new one fails to restart. > Hi Andrea, can you post the input and output files ? I'll try to understand where is the problem. I am currently using the 2.0.1 version with spin polarized calculations and I can restart my jobs without any problem. carlo From andrea.vittadini at unipd.it Fri Apr 16 15:21:23 2004 From: andrea.vittadini at unipd.it (Andrea Vittadini) Date: 16 Apr 2004 15:21:23 +0200 Subject: [Pw_forum] Re: Restart of spin polarized calculations in pwscf 2.0. In-Reply-To: <20040416053702.11039.58222.Mailman@democritos.sissa.it> References: <20040416053702.11039.58222.Mailman@democritos.sissa.it> Message-ID: <1082121683.1490.21.camel@tond.chin.unipd.it> I have just realized that the restart problem occurs with any kind of PWSCF calculation (not only spin polarized ones...) It is possible to circumvent the problem by explicitly adding the startingwfc and startingpot cards. A. Vittadini -- Andrea Vittadini EMAIL : andrea.vittadini at unipd.it ISTM-CNR, via Marzolo 1 PHONE : +39 049 827 5235 I-35131 Padova, Italy FAX : +39 049 827 5161 From sbraccia at sissa.it Fri Apr 16 17:50:12 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Fri, 16 Apr 2004 17:50:12 +0200 Subject: [Pw_forum] Re: Restart of spin polarized calculations in pwscf 2.0. In-Reply-To: <1082121683.1490.21.camel@tond.chin.unipd.it> References: <20040416053702.11039.58222.Mailman@democritos.sissa.it> <1082121683.1490.21.camel@tond.chin.unipd.it> Message-ID: <200404161750.12674.sbraccia@sissa.it> On Friday 16 April 2004 03:21 pm, Andrea Vittadini wrote: > I have just realized that the restart problem occurs with any kind of > PWSCF calculation (not only spin polarized ones...) > It is possible to circumvent the problem by explicitly adding the > startingwfc and startingpot cards. > > A. Vittadini Can you specify what is the "restart problem". Does the program crash ? Does it print out an error message ? Does it restart from scratch instead of restarting from file ? I need some more information to understand where is the problem because I'm working with the same version and I don't have any restart problem. If it is true that you have to explicitly add the startingwfc and startingpot keywords, this means that there is a bug somewhere, highlighted by your input file and not by mine. carlo sbraccia From giovanni.cangiani at epfl.ch Fri Apr 16 17:38:42 2004 From: giovanni.cangiani at epfl.ch (Giovanni Cangiani) Date: Fri, 16 Apr 2004 17:38:42 +0200 Subject: [Pw_forum] fftw3 In-Reply-To: <1082121683.1490.21.camel@tond.chin.unipd.it> References: <20040416053702.11039.58222.Mailman@democritos.sissa.it> <1082121683.1490.21.camel@tond.chin.unipd.it> Message-ID: <1082129922.14400.26.camel@algopc151.epfl.ch> Hi all, in their website, the authors of fftw claim that fftw3 is about 20% faster than fftw2. I could not believe that... until I tried myself. It's true that the interface is completely changed and not very suited to the way the fft driver is implemented in pwscf. On the other hand I think it's worth to implement it. I am not in the business anymore but I wrote a pwscf-like wrapper for fftw3 in order to test my new cluster. This module can be easily modified and make compatible with the pwscf standard. If you are interested and if this have not been done already I can take care of this fftw3 interface. Best, giovanni From baroni at sissa.it Fri Apr 16 18:13:41 2004 From: baroni at sissa.it (Stefano Baroni) Date: Fri, 16 Apr 2004 18:13:41 +0200 Subject: [Pw_forum] fftw3 In-Reply-To: <1082129922.14400.26.camel@algopc151.epfl.ch> References: <20040416053702.11039.58222.Mailman@democritos.sissa.it> <1082121683.1490.21.camel@tond.chin.unipd.it> <1082129922.14400.26.camel@algopc151.epfl.ch> Message-ID: <06B29979-8FC1-11D8-9A72-000A95CDDD16@sissa.it> Sure, Giovanni. We would very much appreciate your doing so. Welcome back to the REAL WORLD. Stefano On Apr 16, 2004, at 5:38 PM, Giovanni Cangiani wrote: > Hi all, > in their website, the authors of fftw claim that > fftw3 is about 20% faster than fftw2. I could not believe > that... until I tried myself. > > It's true that the interface is completely changed and > not very suited to the way the fft driver is implemented > in pwscf. On the other hand I think it's worth to implement > it. > I am not in the business anymore but I wrote a pwscf-like > wrapper for fftw3 in order to test my new cluster. This > module can be easily modified and make compatible with > the pwscf standard. > If you are interested and if this have not been done already > I can take care of this fftw3 interface. > > Best, > giovanni > > > > > _______________________________________________ > 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 From rowinski at us.edu.pl Wed Apr 21 09:56:50 2004 From: rowinski at us.edu.pl (Edward Rowinski) Date: Wed, 21 Apr 2004 09:56:50 +0200 Subject: [Pw_forum] stoping calculation Message-ID: <000801c42776$351661e0$04059e9b@ifichm.us.edu.pl> Hi, My scf iterations are runing, how can I stop calculation without lossing datas (files *.wfc1 and *.wfc2 are very often rewriten). Best regards Darek Chrobak -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20040421/a2855081/attachment.htm From giannozz at nest.sns.it Wed Apr 21 16:16:50 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 21 Apr 2004 16:16:50 +0200 Subject: [Pw_forum] stoping calculation In-Reply-To: <000801c42776$351661e0$04059e9b@ifichm.us.edu.pl> References: <000801c42776$351661e0$04059e9b@ifichm.us.edu.pl> Message-ID: <200404211616.50238.giannozz@nest.sns.it> On Wednesday 21 April 2004 09:56, Edward Rowinski wrote: > My scf iterations are runing, how can I stop calculation without lossing > datas (files *.wfc1 and *.wfc2 are very often rewriten). it should be sufficient to do "touch EXIT" in the working directory Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Wed Apr 21 16:51:50 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 21 Apr 2004 16:51:50 +0200 Subject: [Pw_forum] partial phonon density of states In-Reply-To: References: Message-ID: <200404211651.50369.giannozz@nest.sns.it> On Wednesday 14 April 2004 20:19, ma Yanming wrote: > Does anyone know how to calculate the partial phonon DOS > (density of states) using PWSCF? the phonon DOS is calculated by matdyn.x, using the tetrahedron method of P. Bloech et al, Phys. Rev. B49, 16223 (1994). It should be easy to generalize the method to projected DOS, but it will require some coding. Presently the DOS is calculated in subroutine dos_t (the one in pwtools/matdyn.f90, not the one in PW/). Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From taner at nist.gov Thu Apr 22 01:38:11 2004 From: taner at nist.gov (Taner Yildirim) Date: Wed, 21 Apr 2004 19:38:11 -0400 Subject: [Pw_forum] installation problems with pwscf version >= 2.0 ! Message-ID: <103001c427f9$b5b5d870$257a0681@tanlap> Dear PWSCF Users, I have two questions related to the installation of pwscf: Question 1) I was just wondering if there is anyone out there who successfully compiled pwscf (version 2.0 or above) using pgi 5.1 and mpich for linux (RedHat 8.0, xeon processors)???? We managed to compile it and get an executable. However it does not work for most of the systems. For example, It fails in example 2 (when computing electric fields for Gamma phonons).! Question 2) I also tried to install pwscf 2.02 (or 2.0 , same problem) in our SGI origin 2000 (96 processors R14000). It has the compiler version 7.41 (f14). It gives the error that I included below. I tried to compile it in an other SGI 2000 system with an older compiler (Version 7.3.1.3m). It generated an executable which works for almost all the examples except the "computing the electric field for G phonons as in example 2". AGain, any suggestions would be appreciated. thanks in advance, best Taner PS: Below is the details of the error that I got from f90 version 7.41 in SGI Origin 2000 (R14000): (1) SGI MIPSpro Fortran 90 Version 7.41 (f14) MODULE neb_routines f90-855 f90: ERROR NEB_ROUTINES, file=neb_routines.f90 line=10, Column=8, The compiler has detected errors in module "NEB_ROUTINES". No module information file will be created for this module. Do ia=1, nat /\ f90-486 f90: ERROR COMPUTE_DEG_OF_FREEDOM, File=neb_routines.f90,Line=207, Column=23, "NAT" has been use associated from module "BASIS" and at least one more module. It must not be referenced. ******************************************************************** Dr. Taner Yildirim, Ph.D. Physicist, Condensed Matter Science Group, taner at nist.gov NIST Center for Neutron Research, PHONE: 301-975-6228 National Institute of Standards & Technology FAX : 301-921-9847 Gaithersburg, MD 20899-8562 Web : http://webster.ncnr.nist.gov/staff/taner ******************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20040421/8a107541/attachment.htm From g.ballabio at cineca.it Thu Apr 22 09:45:34 2004 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Thu, 22 Apr 2004 09:45:34 +0200 (MEST) Subject: [Pw_forum] installation problems with pwscf version >= 2.0 ! In-Reply-To: <103001c427f9$b5b5d870$257a0681@tanlap> References: <103001c427f9$b5b5d870$257a0681@tanlap> Message-ID: <1082619926.1707.12.camel@pc-ballabio> On Thu, 2004-04-22 at 01:38, Taner Yildirim wrote: > Question 1) > > I was just wondering if there is anyone out there who successfully > compiled pwscf (version 2.0 or above) using pgi 5.1 and mpich > for linux (RedHat 8.0, xeon processors)???? > > We managed to compile it and get an executable. However > it does not work for most of the systems. For example, It fails > in example 2 (when computing electric fields for Gamma phonons).! I installed pwscf 2.0 on a very similar machine (Xeon, Suse 9, pgi 5.1, mpich/gm) and got the same results as you, namely, example 2 and a few others failed. I started working to locate and fix the bug, but then I've been absorbed by other things I had to do. I'll resume working on that as soon as I can. Be aware that the pwscf package contains several executables. The failing examples are those running ph.x, while pw.x seems to work fine. Depending on what you have to do, that may be enough for you. > Question 2) > I also tried to install pwscf 2.02 (or 2.0 , same problem) in our > SGI origin 2000 (96 processors R14000). It has the compiler > version 7.41 (f14). It gives the error that I included below. > > I tried to compile it in an other SGI 2000 system with an older > compiler (Version 7.3.1.3m). It generated an executable which > works for almost all the examples except the "computing the > electric field for G phonons as in example 2". I've installed pwscf on an origin 3000. Compilation was successful, but right now I don't remember for sure whether all examples worked. Most of them did, at least. Gerardo Ballabio From sbraccia at sissa.it Thu Apr 22 11:45:23 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Thu, 22 Apr 2004 11:45:23 +0200 Subject: [Pw_forum] installation problems with pwscf version >= 2.0 ! In-Reply-To: <103001c427f9$b5b5d870$257a0681@tanlap> References: <103001c427f9$b5b5d870$257a0681@tanlap> Message-ID: <200404221145.24131.sbraccia@sissa.it> Dear Taner, your version of SGI fortran compiler is able to find a bug that others were not !!! > MODULE neb_routines > > f90-855 f90: ERROR NEB_ROUTINES, file=neb_routines.f90 > line=10, Column=8, The compiler has detected errors in module > "NEB_ROUTINES". No module information file will be > created for this module. > > Do ia=1, nat > /\ > f90-486 f90: ERROR COMPUTE_DEG_OF_FREEDOM, > File=neb_routines.f90,Line=207, Column=23, "NAT" has > been use associated from module "BASIS" and at least > one more module. It must not be referenced. The simpler fix is to remove in neb_routines.f90 (SUBROUTINE compute_deg_of_freedom) the line : USE basis, ONLY : nat Let me know if it is sufficient. I'll fix this bug in a more elegant way in the forthcoming version of PWscf. carlo sbraccia From cbarreteau at cea.fr Thu Apr 22 13:48:49 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Thu, 22 Apr 2004 13:48:49 +0200 Subject: [Pw_forum] configure problem: sizeof (int), 77 Message-ID: <4087B121.1060701@cea.fr> Dear pwscf experts, I am a new user of pwscf. I have managed to configure and compile succesfully the pwscf code on my serial PC and it works fine, but I have some problems on my cluster of PC under linux (Athlon,mpif90:ifc 6.0.1) The ./configure process stops with the following error: checking size of int... configure: error: cannot compute sizeof (int), 77 Anyone has an idea of how to solve this problem? thanks in advance, cyrille -- ============================================================ | Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 | | CEA Saclay | | | DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 | | Batiment 462 | | | 91191 Gif sur Yvette Cedex | email: cbarreteau at cea.fr | | FRANCE | | | ~~~~~~~~~~~~~~~~~~~~~~~~ | | web : http://www-drecam.cea.fr/spcsi/groupe1.htm | ============================================================ From g.ballabio at cineca.it Thu Apr 22 14:30:10 2004 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Thu, 22 Apr 2004 14:30:10 +0200 (MEST) Subject: [Pw_forum] configure problem: sizeof (int), 77 In-Reply-To: <4087B121.1060701@cea.fr> References: <4087B121.1060701@cea.fr> Message-ID: <1082637001.1887.5.camel@pc-ballabio> On Thu, 2004-04-22 at 13:48, Cyrille Barreteau wrote: > checking size of int... configure: error: cannot compute sizeof (int), 77 I've seen that error several times. Not sure what is causing it, but here's how to make it go away: - edit "configure.ac", remove these lines (near the end of the file): AC_CHECK_SIZEOF(int) AC_CHECK_SIZEOF(long) AC_CHECK_SIZEOF(float) AC_CHECK_SIZEOF(double) AC_CHECK_SIZEOF(char) AC_CHECK_SIZEOF(void *) - run autoconf: this should produce a new "configure" - rerun "configure". You need a reasonably recent version of autoconf (>= 2.53). If you have problems with that, I can generate a new "configure" and mail it to you. Gerardo Ballabio From taner at nist.gov Fri Apr 23 01:40:09 2004 From: taner at nist.gov (Taner Yildirim) Date: Thu, 22 Apr 2004 19:40:09 -0400 Subject: [Pw_forum] installation problems with pwscf version >= 2.0 ! Message-ID: <11bc01c428c3$26b97a80$257a0681@tanlap> Dear Carlo, Thank you very much for your reply, which solved many problems. >> The simpler fix is to remove in neb_routines.f90 (SUBROUTINE >> compute_deg_of_freedom) the line : >> >> USE basis, ONLY : nat After doing this, I recompiled using the old compiler v 7.3.1.3m. The resulting ph.x now works with example 2! This compiler worked before but the executable ph.x didn't work with example 2! I also compiled the program with the new compiler (V. 7.41) which worked this time for pw.x and ph.x. It runs exemple 2 without any problem. However I get three new errors: module restart_spin /\ f90-855 f90:ERROR RESTART_SPIN, FIle=restart.f90, line=10, column=8 The compiler has detected errors in module "RESTART_SPIN". No module information file will be created for this module. use wavefunctions_module, only : evc ==> evc_nc /\ f90-1015 f90: ERROR READFILE_NEW, FIle=restart.f90 line=505, Column=36 Local-name "EVC" must only be referenced once in a rename-list in this scope. use wavefunctions_module, only:evc ==> evc_nc,psic==>psic_nc f90-1015 f90: ERROR READFILE_CONFIG, File=restart.f90, Line=1038, column=15 Local-name "EVC" must only be referenced once in a rename-list in this scope. Any quick fixes for these errors? Thanks, Taner PS: I am hoping that eventually these fixes will solve the errors in ph.x created by pgi (which still crushes for example 2). ******************************************************************** Dr. Taner Yildirim, Ph.D. Physicist, Condensed Matter Science Group, taner at nist.gov NIST Center for Neutron Research, PHONE: 301-975-6228 National Institute of Standards & Technology FAX : 301-921-9847 Gaithersburg, MD 20899-8562 Web : http://webster.ncnr.nist.gov/staff/taner ******************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20040422/64385335/attachment.htm From proffess at yandex.ru Fri Apr 23 08:26:21 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Fri, 23 Apr 2004 10:26:21 +0400 (MSD) Subject: [Pw_forum] Error in LSDA calculation In-Reply-To: <11bc01c428c3$26b97a80$257a0681@tanlap> References: <11bc01c428c3$26b97a80$257a0681@tanlap> Message-ID: <4088B70D.000013.15296@camay.yandex.ru> Dear PWscf authors and users, I got ne follow error in LSDA calculation, but code did not stop. It is working now. ...... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from find_alpha_and_beta : error # -1 det < 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% NEW-OLD atomic charge density approx. for the potential npt with rhoup < 0: 366221, npt tot 10077696, 3.63 % npt with rhodw < 0: 366221, npt tot 10077696, 3.63 % total cpu time spent up to now is 114083.23 secs ..... What does it mean? Does the result correct? Thnak you very much, Best wishes, Sergey From sbraccia at sissa.it Fri Apr 23 11:14:48 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Fri, 23 Apr 2004 11:14:48 +0200 Subject: [Pw_forum] Error in LSDA calculation In-Reply-To: <4088B70D.000013.15296@camay.yandex.ru> References: <11bc01c428c3$26b97a80$257a0681@tanlap> <4088B70D.000013.15296@camay.yandex.ru> Message-ID: <200404231114.48397.sbraccia@sissa.it> On Friday 23 April 2004 08:26 am, Sergei Lisenkov wrote: > Dear PWscf authors and users, > > I got ne follow error in LSDA calculation, but code did not stop. It is > working now. > > > ...... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%% from find_alpha_and_beta : error # -1 > det < 0 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%% > > > NEW-OLD atomic charge density approx. for the potential > > npt with rhoup < 0: 366221, npt tot 10077696, 3.63 % > > npt with rhodw < 0: 366221, npt tot 10077696, 3.63 % > > total cpu time spent up to now is 114083.23 secs > ..... > > What does it mean? Does the result correct? > > Thnak you very much, > Best wishes, > Sergey Dear Sergei, this warning message only tells that the extrapolation of the wavefunctions is not possible: there is no crash an the code goes on without extrapolation. The problem is that coefficients for the extrapolation are computed even if extrapolation is not required (and this causes troubles). Note that this happens with the CVS version only (that at the moment is far from being stable) and does not depend on the spin polarization: I'll try to fix this bug as soon as possible. carlo sbraccia From dchrobak at us.edu.pl Fri Apr 23 10:02:00 2004 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Fri, 23 Apr 2004 10:02:00 +0200 Subject: [Pw_forum] Large files Message-ID: <4088CD78.9090706@us.edu.pl> Hello PWSCF developers and users, How Can I adapt my Linux system and/or PWSCF software for using large (greater than ~2Gb) files? At present, I am using PC cluster with Mandrake 10.0 Linux operating system working with MPICH environment. Please help me, my boss need results :-) Best regards Darek Chrobak From phyche1 at bo.imm.cnr.it Fri Apr 23 14:47:08 2004 From: phyche1 at bo.imm.cnr.it (Eros Albertazzi) Date: Fri, 23 Apr 2004 14:47:08 +0200 Subject: [Pw_forum] compiling w/ PathScale on Opteron Message-ID: <4089104C.5060009@bo.imm.cnr.it> I got PathScale compilers and I tried to compile pw on an Opteron pc but I ended up with undefined references. To begin with I hacked the make.pc_pgi and likely I guessed wrong. I use "-D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW" as pre flags (I'd like to move to fftw at a later stage) and I link (just testing) against home made lapack and acml libraries Has anyone produces a working make.sys or is willing to send me some hint? Regards. Here is the log: input.o(.text+0x9ce3): In function `verify_tmpdir__': : undefined reference to `c_mkdir__' ../Modules/berry_phase.o(.text+0x2f): In function `LN_SETUP.in.BERRY_PHASE': : undefined reference to `ln_alloc__' ../Modules/berry_phase.o(.text+0xad): In function `LN_SETUP.in.BERRY_PHASE': : undefined reference to `ln_set__' ../Modules/berry_phase.o(.text+0xe1): In function `LN_SETUP.in.BERRY_PHASE': : undefined reference to `ln_activate__' ../Modules/berry_phase.o(.text+0x1389): In function ../Modules/fft_scalar.o(.text+0x106): In function `CFT_1Z.in.FFT_SCALAR': : undefined reference to `destroy_plan_1d__' ../Modules/fft_scalar.o(.text+0x123): In function `CFT_1Z.in.FFT_SCALAR': -- Eros Albertazzi CNR-IMM, Sez. Bologna Via P.Gobetti 101 I-40129 Bologna, Italy Tel:(+39)-051-639 9179 Fax:(+39)-051-639 9216 From profeta at sissa.it Fri Apr 23 15:00:53 2004 From: profeta at sissa.it (Mickael Profeta) Date: Fri, 23 Apr 2004 15:00:53 +0200 Subject: [Pw_forum] Large files In-Reply-To: <4088CD78.9090706@us.edu.pl> References: <4088CD78.9090706@us.edu.pl> Message-ID: <40891385.8030405@sissa.it> Hello This not something trivial to solve. Linux on a 32bits architectecture has this 2Gb files limit. There is a LFS (large file support) option in 2.4 kernel which can overcome this problem, but you will have to recompile your kernel, and then recompile pwscf with the hope it will take it into account (never tested...) Maybe the other solution is to increase the number of processors used: at the moment, each processor write its own file, so of you increase their number, each will have less information and can lead to file smaller than 2 Gb. Certainly the easiest solution if you can use it. Good luck Mickael > Hello PWSCF developers and users, > How Can I adapt my Linux system and/or PWSCF software for using large > (greater than ~2Gb) files? > At present, I am using PC cluster with Mandrake 10.0 Linux operating > system working with MPICH environment. > > Please help me, my boss need results :-) > > Best regards Darek Chrobak > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum From dchrobak at us.edu.pl Fri Apr 23 16:13:14 2004 From: dchrobak at us.edu.pl (Dariusz Chrobak) Date: Fri, 23 Apr 2004 16:13:14 +0200 Subject: [Pw_forum] Large files In-Reply-To: <40891385.8030405@sissa.it> References: <4088CD78.9090706@us.edu.pl> <40891385.8030405@sissa.it> Message-ID: <4089247A.8070908@us.edu.pl> Thank you for your reply, I found that your second proposition works very good. Is there kernel option that supports large file system? I have 2.6.3 kernel. Best regards Darek Mickael Profeta wrote: > Hello > > This not something trivial to solve. > > Linux on a 32bits architectecture has this 2Gb files limit. > There is a LFS (large file support) option in 2.4 kernel which can > overcome this problem, but you will have to recompile your kernel, and > then recompile pwscf with the hope it will take it into account (never > tested...) > > Maybe the other solution is to increase the number of processors used: > at the moment, each processor write its own file, so of you increase > their number, each will have less information and can lead to file > smaller than 2 Gb. Certainly the easiest solution if you can use it. > > Good luck > > Mickael > >> Hello PWSCF developers and users, >> How Can I adapt my Linux system and/or PWSCF software for using large >> (greater than ~2Gb) files? >> At present, I am using PC cluster with Mandrake 10.0 Linux >> operating system working with MPICH environment. >> >> Please help me, my boss need results :-) >> >> Best regards Darek Chrobak >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > From proffess at yandex.ru Fri Apr 23 16:29:26 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Fri, 23 Apr 2004 18:29:26 +0400 (MSD) Subject: [Pw_forum] Compiling error In-Reply-To: <4089247A.8070908@us.edu.pl> References: <4088CD78.9090706@us.edu.pl> <40891385.8030405@sissa.it> <4089247A.8070908@us.edu.pl> Message-ID: <40892846.000007.21796@pantene.yandex.ru> Dear PWscf users and authors, I try to compile the official patched version of PW (2.0.2) on Linux cluster (ifc7.1, lam, atlas) and get an error: 255 Lines Compiled mpif77 -Vaxlib -O2 -tpp6 -w -r8 -fpp -D__LINUX -D__INTEL -D__PARA -D__MPI -D__LAM -D__FFTW -I/nethome/proffess/PWscf-2.0.2/include -I/nethome/proffess/kappa/lib/fftw-2.1.5/include -nomodule -I/nethome/proffess/PWscf-2.0.2/Modules -I/nethome/proffess/PWscf-2.0.2/PW -I/nethome/proffess/PWscf-2.0.2/PH -c fft_base.f90 module FFT_BASE module subroutine TRANSPOSE_SETUP module subroutine FFT_TRANSPOSE module subroutine FFT_SCATTER parameter (MPI_DOUBLE_PRECISION=20) ^ Error 85 at (263:/nethome/proffess/kappa/lam/include/mpif.h) : This entity has already been given attribute PARAMETER 1 Error compilation aborted for fft_base.f90 (code 1) make[1]: *** [fft_base.o] Error 1 make[1]: Leaving directory `/nethome/proffess/PWscf-2.0.2/Modules' make: *** [modules] Error 2 bash-2.05a$ emacs Modules/fft_base.f90 I haven't see it before. Any hints? Sergey From ps at ned.sims.nrc.ca Fri Apr 23 16:44:43 2004 From: ps at ned.sims.nrc.ca (Serguei Patchkovskii) Date: Fri, 23 Apr 2004 10:44:43 -0400 (EDT) Subject: [Pw_forum] Large files In-Reply-To: <40891385.8030405@sissa.it> Message-ID: On Fri, 23 Apr 2004, Mickael Profeta wrote: > This not something trivial to solve. > > Linux on a 32bits architectecture has this 2Gb files limit. > There is a LFS (large file support) option in 2.4 kernel which can > overcome this problem, but you will have to recompile your kernel, and > then recompile pwscf with the hope it will take it into account (never > tested...) Mickael, Support for files larger than 2Gbytes has been the standard feature of the Linux 2.4 kernels for THE LAST TWO YEARS. They work with all filesystems capable of supporting large files (at least xfs, ext3, reiser, and nfs3 - and likely a few more). Any reasonably recent distribution will also come with large-file support already enabled in all libraries and utilities. I certainly have no problem with using files as large at 1.5 TERAbytes under linux/x86 (using standard, out-of-the-box Suse installation) - with the limit coming not from kernel, but from the size of the RAID array we can afford. Blaming Linux kernels for not being able to handle large files is simply not a good excuse anymore. Serguei --- Dr. Serguei Patchkovskii Tel: +1-(613)-990-0945 Fax: +1-(613)-947-2838 E-mail: Serguei.Patchkovskii at nrc.ca Coordinator of Modelling Software Theory and Computation Group Steacie Institute for Molecular Sciences National Research Council Canada Room 2011, 100 Sussex Drive Ottawa, Ontario K1A 0R6 Canada From giannozz at nest.sns.it Fri Apr 23 17:11:03 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 23 Apr 2004 17:11:03 +0200 Subject: [Pw_forum] Compiling error In-Reply-To: <40892846.000007.21796@pantene.yandex.ru> References: <4088CD78.9090706@us.edu.pl> <4089247A.8070908@us.edu.pl> <40892846.000007.21796@pantene.yandex.ru> Message-ID: <200404231711.03193.giannozz@nest.sns.it> On Friday 23 April 2004 16:29, Sergei Lisenkov wrote: > parameter (MPI_DOUBLE_PRECISION=20) > ^ > Error 85 at (263:/nethome/proffess/kappa/lam/include/mpif.h) : This entity > has already been given attribute PARAMETER the only reason I can think of is that your "mpif.h" file contains definitions of both MPI_DOUBLE_PRECISION and MPI_REAL8 (mpich uses the latter, mpi-lam the former, just to make life easier). The latter is preprocessed to MPI_DOUBLE_PRECISION if __LAM is defined. Try to remove -D__LAM. 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 profeta at sissa.it Fri Apr 23 17:22:21 2004 From: profeta at sissa.it (Mickael Profeta) Date: Fri, 23 Apr 2004 17:22:21 +0200 Subject: [Pw_forum] Large files In-Reply-To: References: Message-ID: <408934AD.5020408@sissa.it> > Mickael, > > Support for files larger than 2Gbytes has been the standard feature of the > Linux 2.4 kernels for THE LAST TWO YEARS. They work with all filesystems > capable of supporting large files (at least xfs, ext3, reiser, and nfs3 > - and likely a few more). Any reasonably recent distribution will also > come with large-file support already enabled in all libraries and > utilities. Ok, you are right, and you misunderstand my answer. I did not want to say that linux was not able to handle file large than 2Gb, I know it is possible, and recent filesystem are just limited by the size of the hard limit of the disk... Yet it is not totally straightforward, and appllications have to use the correct LFS API and to compile with appropriate call to libc and equivalent to handle files. As it is the second time I raise the problem with pw, let's say that pwscf, and I fear that it is related with fortran compiler on that architecture, does not map the good API and are not able to handle large files. > I certainly have no problem with using files as large at 1.5 TERAbytes > under linux/x86 (using standard, out-of-the-box Suse installation) - > with the limit coming not from kernel, but from the size of the RAID > array we can afford. may you try to produce a file bigger than 2Gb with pw, and tell us if you manage or not? I would really like to know where the limitation stands? On the library of the linux distribution (I know the problem exist on RedHat 7.3) on the compiler version, or on the way pwscf is written. > Blaming Linux kernels for not being able to handle large files is > simply not a good excuse anymore. you are right on that point, but you still have to be carefull in order to use these files, it is not as easy as it could be. Mickael From giannozz at nest.sns.it Fri Apr 23 18:22:14 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 23 Apr 2004 18:22:14 +0200 Subject: [Pw_forum] compiling w/ PathScale on Opteron In-Reply-To: <4089104C.5060009@bo.imm.cnr.it> References: <4089104C.5060009@bo.imm.cnr.it> Message-ID: <200404231822.14047.giannozz@nest.sns.it> On Friday 23 April 2004 14:47, Eros Albertazzi wrote: > I got PathScale compilers and I tried to compile pw on an Opteron pc > but I ended up with undefined references [...] > : undefined reference to `c_mkdir__' > : undefined reference to `ln_alloc__' > : undefined reference to `ln_set__' > : undefined reference to `ln_activate__' > : undefined reference to `destroy_plan_1d__' these are C routines that are subject to the usual problem of added underscores. Look into clib/cp.h and choose the appropriate option instead of __PGI - i.e. the one that adds the right number of underscores: try with 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 konstantin_kudin at yahoo.com Fri Apr 23 19:26:54 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Fri, 23 Apr 2004 10:26:54 -0700 (PDT) Subject: [Pw_forum] Large files In-Reply-To: <408934AD.5020408@sissa.it> Message-ID: <20040423172654.71699.qmail@web21206.mail.yahoo.com> --- Mickael Profeta wrote: > may you try to produce a file bigger than 2Gb with pw, and tell us if > you manage or not? I would really like to know where the limitation > stands? On the library of the linux distribution (I know the problem > exist on RedHat 7.3) on the compiler version, or on the way pwscf is > written. The limitation is probably within the pwscf+compiler. Addressing more than 2Gb with 32-bit programs becomes tricky and needs some sort of larger pointers and special library calls, adding extra hassles for the programmers. So unless a 32-bit Fortran program is specifically advertised as supporting >2Gb files under linux, assume that it does not. Kostya __________________________________ Do you Yahoo!? Yahoo! Photos: High-quality 4x6 digital prints for 25? http://photos.yahoo.com/ph/print_splash From phyche1 at bo.imm.cnr.it Fri Apr 23 21:04:16 2004 From: phyche1 at bo.imm.cnr.it (Eros Albertazzi) Date: Fri, 23 Apr 2004 21:04:16 +0200 Subject: [Pw_forum] error running w/ PathScale on Opteron In-Reply-To: <200404231822.14047.giannozz@nest.sns.it> References: <4089104C.5060009@bo.imm.cnr.it> <200404231822.14047.giannozz@nest.sns.it> Message-ID: <408968B0.7040001@bo.imm.cnr.it> Paolo Giannozzi wrote: > On Friday 23 April 2004 14:47, Eros Albertazzi wrote: > > >>I got PathScale compilers and I tried to compile pw on an Opteron pc >>but I ended up with undefined references [...] >>: undefined reference to `c_mkdir__' >>: undefined reference to `ln_alloc__' >>: undefined reference to `ln_set__' >>: undefined reference to `ln_activate__' >>: undefined reference to `destroy_plan_1d__' > > > these are C routines that are subject to the usual problem of added > underscores. Look into clib/cp.h and choose the appropriate > option instead of __PGI - i.e. the one that adds the right number of > underscores: try with one. > > Paolo > Thanks for the hint. With the addition of __GNU_LINK I am able to compile the code However I have a segmentation fault running pw.x on the si.scf.david.in of example1. In the zhegv routine of subroutine cdiaghg (print statement debugging) here is the output Initial potential from superposition of free atoms starting charge = 252.96905 Starting wfc are atomic **** Segmentation fault! Fault address: (nil) This is likely to have been caused by either a null pointer dereference or a general protection fault. Abort -- Eros Albertazzi CNR-IMM, Sez. Bologna Via P.Gobetti 101 I-40129 Bologna, Italy Tel:(+39)-051-639 9179 Fax:(+39)-051-639 9216 From sbraccia at sissa.it Sat Apr 24 19:12:55 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Sat, 24 Apr 2004 19:12:55 +0200 Subject: [Pw_forum] Error in LSDA calculation Message-ID: <200404241912.55554.sbraccia@sissa.it> Dear Sergei, I wrote fix (in the CVS version) for the problem in "find_alpha_and_beta()". I'd appreciate very much If you could test the fix. carlo sbraccia From pushpa at jncasr.ac.in Sat Apr 24 17:45:09 2004 From: pushpa at jncasr.ac.in (Raghani Pushpa) Date: Sat, 24 Apr 2004 21:15:09 +0530 (IST) Subject: [Pw_forum] (no subject) Message-ID: <37650.202.41.111.151.1082821509.squirrel@mercury.jncasr.ac.in> dear users, i was doing the phonon calculations on bulk ga at gamma point, there are 12 filled bands and i was using a degauss of 0.02 Ry, so i kept nbnd as 22. after doing the selfconsistent calculation when i do the nscf calculation, it gives the following error Band Structure Calculation Davidson diagonalization (with overlap) WARNING: 11 eigenvalues not converged WARNING: 16 eigenvalues not converged WARNING: 6 eigenvalues not converged WARNING: 8 eigenvalues not converged %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 130 info =/= 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... the structure of the bulk ga is all correct, i have checked the bulk modulus etc. with the previous calculations. could you tell me why am i getting this error and how to solve the problem? pushpa From proffess at yandex.ru Sun Apr 25 16:00:17 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Sun, 25 Apr 2004 18:00:17 +0400 (MSD) Subject: [Pw_forum] Convergence of forces Message-ID: <408BC471.00000D.11083@camay.yandex.ru> Dear PWscf authors and users, I performed the relaxation of the structure using PWscf. I looked into output file for forces convergence: ..... Total force = 0.002421 Total SCF correction = 0.001485 bfgs converged in 10 scf cycles and 8 bfgs steps ..... By default, convergence threshold on forces is 1.d-3 (a.u). But the value of the total force is bigger than this threshold. May be, there is another criterion for the total relaxation than forces? Thank you very much, Best wishes, Sergey From sbraccia at sissa.it Sun Apr 25 18:16:26 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Sun, 25 Apr 2004 18:16:26 +0200 Subject: [Pw_forum] Convergence of forces In-Reply-To: <408BC471.00000D.11083@camay.yandex.ru> References: <408BC471.00000D.11083@camay.yandex.ru> Message-ID: <200404251816.26695.sbraccia@sissa.it> On Sunday 25 April 2004 04:00 pm, Sergei Lisenkov wrote: > Dear PWscf authors and users, > > I performed the relaxation of the structure using PWscf. I looked into > output file for forces convergence: > > ..... > Total force = 0.002421 Total SCF correction = 0.001485 > > bfgs converged in 10 scf cycles and 8 bfgs steps > ..... > > By default, convergence threshold on forces is 1.d-3 (a.u). But the value > of the total force is bigger than this threshold. May be, there is another > criterion for the total relaxation than forces? > > Thank you very much, > Best wishes, > Sergey > Dear Sergey, the convergence threshold on forces is evaluated on each component of the force acting on each atom: when all the components are less the the threshold, convergence is achieved. Instead Total force is the norm of the global force vector (a 3N dimensional vector) that, being a quantity that depends on the number of atoms involved, is not suited to be used for test pourpose (unless you divide that number by SQRT(3N)). carlo sbraccia From sbraccia at sissa.it Sun Apr 25 18:56:38 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Sun, 25 Apr 2004 18:56:38 +0200 Subject: [Pw_forum] installation problems with pwscf version >= 2.0 ! In-Reply-To: <11bc01c428c3$26b97a80$257a0681@tanlap> References: <11bc01c428c3$26b97a80$257a0681@tanlap> Message-ID: <200404251856.38761.sbraccia@sissa.it> Dear Taner, this time I cannot understand where is the error highlighted by sgi fortran compiler. Attached to this mail you can find a version of the restart.f90 file in which the reference to wavefunctions_module is outside the internal subroutines (put it in the PWNC directory). This should be equivalent to the previous version, but may be your compiler will find it more convenient ... Anyway I think that neither this problem nor the previous one are responsible of the crashes of ph.x (both these two routines are not used by ph.x) carlo -------------- next part -------------- A non-text attachment was scrubbed... Name: restart.f90 Type: text/x-csrc Size: 38741 bytes Desc: not available Url : /pipermail/attachments/20040425/2ae3380d/attachment.c From proffess at yandex.ru Mon Apr 26 10:35:17 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Mon, 26 Apr 2004 12:35:17 +0400 (MSD) Subject: [Pw_forum] Convergence of forces In-Reply-To: <200404251816.26695.sbraccia@sissa.it> References: <408BC471.00000D.11083@camay.yandex.ru> <200404251816.26695.sbraccia@sissa.it> Message-ID: <408CC9C5.000003.14430@camay.yandex.ru> Dear Carlo, Thank you very much for your answear. About LSDA calculations: I will try it, and let you know about results. Thanks, Sergey From cbarreteau at cea.fr Mon Apr 26 10:49:33 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Mon, 26 Apr 2004 10:49:33 +0200 Subject: [Pw_forum] configure problem: sizeof (int), 77 References: <4087B121.1060701@cea.fr> <1082637001.1887.5.camel@pc-ballabio> Message-ID: <408CCD1D.30806@cea.fr> Dear Gerardo, Thank you for the tip. In fact we have noticed that for an obscure reason the configure was working on root (but not from my account). The code has now been compiled succesfully (expect d3 but I do not need it for the moment) and seems to work properly. thanks cyrille ============================================================ | Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 | | CEA Saclay | | | DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 | | Batiment 462 | | | 91191 Gif sur Yvette Cedex | email: cbarreteau at cea.fr | | FRANCE | | | ~~~~~~~~~~~~~~~~~~~~~~~~ | | web : http://www-drecam.cea.fr/spcsi/groupe1.htm | ============================================================ Gerardo Ballabio wrote: > On Thu, 2004-04-22 at 13:48, Cyrille Barreteau wrote: > >>checking size of int... configure: error: cannot compute sizeof (int), 77 > > > I've seen that error several times. Not sure what is causing it, but > here's how to make it go away: > > - edit "configure.ac", remove these lines (near the end of the file): > AC_CHECK_SIZEOF(int) > AC_CHECK_SIZEOF(long) > AC_CHECK_SIZEOF(float) > AC_CHECK_SIZEOF(double) > AC_CHECK_SIZEOF(char) > AC_CHECK_SIZEOF(void *) > - run autoconf: this should produce a new "configure" > - rerun "configure". > You need a reasonably recent version of autoconf (>= 2.53). If you have > problems with that, I can generate a new "configure" and mail it to you. > > Gerardo Ballabio > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- From proffess at yandex.ru Mon Apr 26 13:08:50 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Mon, 26 Apr 2004 15:08:50 +0400 (MSD) Subject: [Pw_forum] Convergence on vc-relax Message-ID: <408CEDC2.000003.19815@tide.yandex.ru> Dear PWscf users and authors, I'm performing the variable-cell relaxation (vc-relax) after usual relaxation. I look and see, that .... atom 31 type 1 force = 0.00008441 0.00003489 0.00003534 atom 32 type 2 force = 0.00012384 -0.00012982 -0.00003111 atom 33 type 1 force = 0.00001294 -0.00016967 0.00006886 atom 34 type 1 force = -0.00001421 -0.00010447 -0.00002003 atom 35 type 2 force = -0.00014640 0.00000794 -0.00008082 atom 36 type 2 force = 0.00009507 -0.00001322 -0.00000765 atom 37 type 1 force = -0.00002926 -0.00004662 0.00004737 atom 38 type 1 force = 0.00007443 -0.00003407 0.00003993 atom 39 type 2 force = 0.00021791 -0.00002488 -0.00001346 atom 40 type 2 force = -0.00000974 -0.00003529 -0.00007173 atom 41 type 1 force = -0.00001142 -0.00001933 0.00005107 atom 42 type 2 force = -0.00018377 -0.00001689 0.00002445 atom 43 type 1 force = -0.00005966 0.00000411 0.00009872 atom 44 type 1 force = 0.00003508 -0.00001891 0.00011726 atom 45 type 2 force = -0.00002095 0.00009382 -0.00005525 atom 46 type 2 force = 0.00020613 0.00000553 -0.00013155 atom 47 type 1 force = -0.00006796 -0.00000820 0.00005802 atom 48 type 2 force = 0.00018790 0.00003364 -0.00004945 Total force = 0.000949 Total SCF correction = 0.007719 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -66.95 -0.00035456 -0.00000021 0.00000010 -52.16 -0.03 0.02 -0.00000021 -0.00050533 0.00000000 -0.03 -74.34 0.00 0.00000010 0.00000000 -0.00050542 0.02 0.00 -74.35 ..... What is threshold of vc-relax ? Thanks, Sergey From eyvaz_isaev at yahoo.com Mon Apr 26 18:30:48 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 26 Apr 2004 09:30:48 -0700 (PDT) Subject: [Pw_forum] (no subject) In-Reply-To: <37650.202.41.111.151.1082821509.squirrel@mercury.jncasr.ac.in> Message-ID: <20040426163048.67225.qmail@web60304.mail.yahoo.com> Hi, As far as I know it means that in zhegvx.f90 or zhegv.f90 from the LAPACK library some eigenvalues are not converged with a given (mashine-dependent) precision. You can try other methods for diagonalization (diis or cg), but they are slower. Bests, Eyvaz. --- Raghani Pushpa wrote: > dear users, > i was doing the phonon calculations on bulk ga at > gamma point, there are > 12 filled bands and i was using a degauss of 0.02 > Ry, so i kept nbnd as > 22. after doing the selfconsistent calculation when > i do the nscf > calculation, it gives the following error > > Band Structure Calculation > Davidson diagonalization (with overlap) > WARNING: 11 eigenvalues not converged > WARNING: 16 eigenvalues not converged > WARNING: 6 eigenvalues not converged > WARNING: 8 eigenvalues not converged > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 130 > info =/= 0 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > > the structure of the bulk ga is all correct, i have > checked the bulk > modulus etc. with the previous calculations. could > you tell me why am i > getting this error and how to solve the problem? > > pushpa > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum __________________________________ Do you Yahoo!? Yahoo! Photos: High-quality 4x6 digital prints for 25? http://photos.yahoo.com/ph/print_splash From pushpa at jncasr.ac.in Tue Apr 27 13:46:58 2004 From: pushpa at jncasr.ac.in (Raghani Pushpa) Date: Tue, 27 Apr 2004 17:16:58 +0530 (IST) Subject: [Pw_forum] problem with phonon calculation Message-ID: <36187.202.41.111.151.1083066418.squirrel@mercury.jncasr.ac.in> dear users, i was doing the phonon calculations and the code finds all the representations but when it goes to the first representation to achieve the selfconsistency, it stops with the following message on the screen (not in the output file). it doesn't give any error in the output file. ** Address Error ** End of diagnostics could you tell me what is the problem? pushpa From giannozz at nest.sns.it Tue Apr 27 14:21:44 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 27 Apr 2004 14:21:44 +0200 Subject: [Pw_forum] problem with phonon calculation In-Reply-To: <36187.202.41.111.151.1083066418.squirrel@mercury.jncasr.ac.in> References: <36187.202.41.111.151.1083066418.squirrel@mercury.jncasr.ac.in> Message-ID: <200404271421.44693.giannozz@nest.sns.it> On Tuesday 27 April 2004 13:46, Raghani Pushpa wrote: > ** Address Error ** > > End of diagnostics > > could you tell me what is the problem? of course we cannot. Just a guess: too much memory required? 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 balducci at dschgrazlin2.univ.trieste.it Tue Apr 27 18:20:08 2004 From: balducci at dschgrazlin2.univ.trieste.it (gabriele balducci) Date: Tue, 27 Apr 2004 18:20:08 +0200 Subject: [Pw_forum] problem with phonon calculation Message-ID: <200404271620.i3RGK85M019758@dschgrazlin2.univ.trieste.it> > ** Address Error ** > > End of diagnostics > I seem to remember that the same error occurred when I linked against libmkl_p4.a on a pentium III box, which requires libmkl_p3.a instead. If you are on a PC/Linux and build with ifc, then the above has good chance to be the reason for the message. `cat /proc/cpuinfo', see what "model name:" says and check whether you are linking against the proper libmkl_p?.a library. Hope this helps ========================================================================= Gabriele Balducci - Dipartimento di Scienze Chimiche - Via L. Giorgieri 1 I-34127 TRIESTE - tel: I-040-5583957 - fax: I-040-5583903 e-mail: balducci at univ.trieste.it From cbarreteau at cea.fr Wed Apr 28 09:07:56 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Wed, 28 Apr 2004 09:07:56 +0200 Subject: [Pw_forum] from read_namelists : error # 406 Message-ID: <408F584C.9070009@cea.fr> dear pwscf users, I have met the following problem when running a spin polarized calculation. When I want to give a starting magnetization of atom i by setting starting_magnetization(i)=1.0 I get the following error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 406 reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% This happens only when i>10. Is there a limitation on the index i? thanks cyrille -- ============================================================ | Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 | | CEA Saclay | | | DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 | | Batiment 462 | | | 91191 Gif sur Yvette Cedex | email: cbarreteau at cea.fr | | FRANCE | | | ~~~~~~~~~~~~~~~~~~~~~~~~ | | web : http://www-drecam.cea.fr/spcsi/groupe1.htm | ============================================================ From sbraccia at sissa.it Wed Apr 28 11:09:32 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Wed, 28 Apr 2004 11:09:32 +0200 Subject: [Pw_forum] from read_namelists : error # 406 In-Reply-To: <408F584C.9070009@cea.fr> References: <408F584C.9070009@cea.fr> Message-ID: <200404281109.32579.sbraccia@sissa.it> Dear Cyrille, as you can read in the pwdocs/INPUT_PW file you can only specify the starting_magnetization of a given atomic type and not that of a given atom. So, if you really need to specify the starting_magnetization on a precise atom, you have to consider that atom as belonging to a different atomic type that must be specified in the ATOMIC_SPECIES card using a different label (but the same pseudopot). carlo sbraccia On Wednesday 28 April 2004 09:07 am, Cyrille Barreteau wrote: > dear pwscf users, > > I have met the following problem when running a spin polarized calculation. > When I want to give a starting magnetization of atom i > by setting starting_magnetization(i)=1.0 > I get the following error: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%% from read_namelists : error # 406 > reading namelist system > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%% > > This happens only when i>10. > Is there a limitation on the index i? > > > thanks > > cyrille From cbarreteau at cea.fr Wed Apr 28 17:06:04 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Wed, 28 Apr 2004 17:06:04 +0200 Subject: [Pw_forum] spin polarized lowdin charges Message-ID: <408FC85C.3090701@cea.fr> dear pwscf adepts, I have two questions concerning magnetism. 1) when setting the initial magnetic moment by starting_magnetization(i)=1.0 I get an error WHEN AND ONLY WHEN i>10 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 406 reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... is there a limitation on the size of i? 2) I want to get the spin dependant integrated lowdin charges but I do not know how to specify this option. From example 8 (ni.pdos.in->ni.pdos.out) I can get the total Lowdin charges but nothing about the up and down charges.. Lowdin Charges: Atom # 1: total charge = 9.8849, s, p, d, f = 0.9347 0.0000 8.9501 Spilling Parameter: 0.0115 thanks cyrille -- ============================================================ | Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 | | CEA Saclay | | | DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 | | Batiment 462 | | | 91191 Gif sur Yvette Cedex | email: cbarreteau at cea.fr | | FRANCE | | | ~~~~~~~~~~~~~~~~~~~~~~~~ | | web : http://www-drecam.cea.fr/spcsi/groupe1.htm | ============================================================ From giannozz at nest.sns.it Wed Apr 28 17:21:55 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 28 Apr 2004 17:21:55 +0200 Subject: [Pw_forum] spin polarized lowdin charges In-Reply-To: <408FC85C.3090701@cea.fr> References: <408FC85C.3090701@cea.fr> Message-ID: <200404281721.55376.giannozz@nest.sns.it> On Wednesday 28 April 2004 17:06, Cyrille Barreteau wrote: > 1) when setting the initial magnetic moment by starting_magnetization(i)=1.0 > I get an error WHEN AND ONLY WHEN i>10 [...] > > is there a limitation on the size of i? yes there is: $ grep starting_magnetization PW/pwcom.f90 starting_magnetization(ntypx) $ grep ntypx Modules/parameters.f90 ntypx = 10, &! max number of different types of atom Do you really need more than 10 types of atoms? 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 cbarreteau at cea.fr Wed Apr 28 17:27:02 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Wed, 28 Apr 2004 17:27:02 +0200 Subject: [Pw_forum] spin polarized lowdin charges References: <408FC85C.3090701@cea.fr> <200404281721.55376.giannozz@nest.sns.it> Message-ID: <408FCD46.1040707@cea.fr> Paolo, I do not really need more than 10 types of atoms... I thought that i index refered to a given atom of the unit cell but I just realized that it is refering to an atom type.... that was a silly question! I am really a beginner in pwscf.. sorry. cyrille Paolo Giannozzi wrote: > On Wednesday 28 April 2004 17:06, Cyrille Barreteau wrote: > > >>1) when setting the initial magnetic moment by starting_magnetization(i)=1.0 >>I get an error WHEN AND ONLY WHEN i>10 [...] >> >>is there a limitation on the size of i? > > > yes there is: > > $ grep starting_magnetization PW/pwcom.f90 > starting_magnetization(ntypx) > > $ grep ntypx Modules/parameters.f90 > ntypx = 10, &! max number of different types of atom > > Do you really need more than 10 types of atoms? > > Paolo - From eyvaz_isaev at yahoo.com Wed Apr 28 18:24:24 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 28 Apr 2004 09:24:24 -0700 (PDT) Subject: [Pw_forum] SP2- Error reading input file:Fix In-Reply-To: <37650.202.41.111.151.1082821509.squirrel@mercury.jncasr.ac.in> Message-ID: <20040428162424.30613.qmail@web60310.mail.yahoo.com> Dear Paolo, Dear users, Due to long queue in IBM-SP2 machine only now I am able to report how to fix reading input file error on SP2. Namelist-style, as usual, is the "old" one ("namelist=old"). Namelist sections look like: &control .... .... &end &system .... .... &end Please pay attention to a black character at the beginning of a line containing &. Regards, Eyvaz. __________________________________ Do you Yahoo!? Win a $20,000 Career Makeover at Yahoo! HotJobs http://hotjobs.sweepstakes.yahoo.com/careermakeover From cbarreteau at cea.fr Thu Apr 29 08:07:27 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Thu, 29 Apr 2004 08:07:27 +0200 Subject: [Pw_forum] spin polarized lowdin charges References: <408FC85C.3090701@cea.fr> <200404281721.55376.giannozz@nest.sns.it> <408FCD46.1040707@cea.fr> Message-ID: <40909B9F.3010003@cea.fr> Dear pwscf users, I am doing a calculation of a magnetic Fe (cuboctahedron) cluster and I would like to get the magnetic decomposition on each atomic site of the cluster. From projwfc.x I am able to get the total Lowdin charge decomposition (see below) but I would also like the up and down spin charge decomposition. How can I obtain this information? thanks, cyrille Lowdin Charges: Atom # 1: total charge = 7.4091, s, p, d, f = 0.8321 0.0000 6.5770 Atom # 2: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 3: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 4: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 5: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 6: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 7: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 8: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 9: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 10: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 11: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 12: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Atom # 13: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 Spilling Parameter: 0.0112 -- ============================================================ | Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 | | CEA Saclay | | | DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 | | Batiment 462 | | | 91191 Gif sur Yvette Cedex | email: cbarreteau at cea.fr | | FRANCE | | | ~~~~~~~~~~~~~~~~~~~~~~~~ | | web : http://www-drecam.cea.fr/spcsi/groupe1.htm | ============================================================ From francesco.antoniella at aquila.infn.it Thu Apr 29 13:40:02 2004 From: francesco.antoniella at aquila.infn.it (Francesco Antoniella) Date: 29 Apr 2004 13:40:02 +0200 Subject: [Pw_forum] spin polarized lowdin charges In-Reply-To: <40909B9F.3010003@cea.fr> References: <408FC85C.3090701@cea.fr> <200404281721.55376.giannozz@nest.sns.it> <408FCD46.1040707@cea.fr> <40909B9F.3010003@cea.fr> Message-ID: <1083238803.1517.12.camel@altair> Il gio, 2004-04-29 alle 08:07, Cyrille Barreteau ha scritto: > Dear pwscf users, > > I am doing a calculation of a magnetic Fe (cuboctahedron) cluster and I would > like to get the magnetic decomposition on each atomic site of the cluster. > From projwfc.x I am able to get the total Lowdin charge decomposition > (see below) but I would also like the up and down spin charge decomposition. > How can I obtain this information? > > thanks, > > cyrille > > Lowdin Charges: > > Atom # 1: total charge = 7.4091, s, p, d, f = 0.8321 0.0000 6.5770 > Atom # 2: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 > Atom # 3: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 > Atom # 4: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 > Atom # 5: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 > Atom # 6: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 > Atom # 7: total ! This is the modification of the code ---->put this in the variables declaration charges_up(:,:), charges_down(:,:) in place of : charges(:,:) ---->put this in the lowdin charges calc allocate ( charges_up (nat, 0:lmax_wfc ) ) allocate ( charges_down (nat, 0:lmax_wfc ) ) charges_up=0.0 charges_down=0.0 do ik = 1, nkstot do ibnd = 1, nbnd do nwfc = 1, natomwfc na= nlmchi(nwfc)%na l = nlmchi(nwfc)%l if((.not.(lsda)).or.((lsda).and.(ik.le.(nkstot/2)))) then charges_up(na,l) = charges_up(na,l) + wg (ibnd,ik) * & proj (nwfc, ibnd, ik) else charges_down(na,l) = charges_down(na,l) + wg (ibnd,ik) * & proj (nwfc, ibnd, ik) end if enddo end do end do ! write (4, '(/"Lowdin Charges: "/)') ! psum = 0.0 do na = 1, nat totcharge_up = 0.d0 totcharge_down = 0.d0 do l = 0, lmax_wfc totcharge_up = totcharge_up + charges_up(na,l) totcharge_down = totcharge_down + charges_down(na,l) end do psum = psum + totcharge_up+totcharge_down if(.not.(lsda)) then write (4, '(5x,"Atom # ",i3,": total charge = ",f8.4, & & ", s, p, d = ",4f8.4 )') & na, totcharge_up, ( charges_up(na,l), l= 0,lmax_wfc) else write (4, '(5x,"Atom # ",i3,": total charge spin up = ",f8.4, & & ", s, p, d = ",4f8.4 )') & na, totcharge_up, ( charges_up(na,l), l= 0,lmax_wfc) write (4, '(5x," ",i3,": total charge spin down = ",f8.4, & & ", s, p, d = ",4f8.4 )') & na, totcharge_down, ( charges_down(na,l), l= 0,lmax_wfc) write (4, '(5x," ",i3,": total pol. (up-down) = ",f8.4, & & ", s, p, d = ",4f8.4 )') & na, totcharge_up-totcharge_down,& ( charges_up(na,l)-charges_down(na,l), l= 0,lmax_wfc) end if end do psum = psum / nelec write (4, '(5x,"Spilling Parameter: ",f8.4)') 1.0 - psum From cbarreteau at cea.fr Thu Apr 29 16:42:25 2004 From: cbarreteau at cea.fr (Cyrille Barreteau) Date: Thu, 29 Apr 2004 16:42:25 +0200 Subject: [Pw_forum] spin polarized lowdin charges References: <408FC85C.3090701@cea.fr> <200404281721.55376.giannozz@nest.sns.it> <408FCD46.1040707@cea.fr> <40909B9F.3010003@cea.fr> <1083238803.1517.12.camel@altair> Message-ID: <40911451.9000503@cea.fr> Dear Francesco thank you very much for helping in adapting the code. I have implemented it and it works fine. I just made minor changes. Here are the lines of code for those interested: define totcharge_up and totcharge_down define charges_up(:,:), charges_down(:,:) (instead of charges(:,:)) and put the following lines in projwfc.f90 instead of the previous non spin polarized analysis: allocate ( charges_up (nat, 0:lmax_wfc ) ) allocate ( charges_down (nat, 0:lmax_wfc ) ) charges_up=0.0 charges_down=0.0 do ik = 1, nkstot do ibnd = 1, nbnd do nwfc = 1, natomwfc na= nlmchi(nwfc)%na l = nlmchi(nwfc)%l if((.not.(lsda)).or.((lsda).and.(ik.le.(nkstot/2)))) then charges_up(na,l) = charges_up(na,l) + wg (ibnd,ik) * & proj (nwfc, ibnd, ik) else charges_down(na,l) = charges_down(na,l) + wg (ibnd,ik)* & proj (nwfc, ibnd, ik) end if enddo end do end do ! write (stdout, '(/"Lowdin Charges: "/)') ! psum = 0.0 do na = 1, nat totcharge_up = 0.d0 totcharge_down = 0.d0 do l = 0, lmax_wfc totcharge_up = totcharge_up + charges_up(na,l) totcharge_down = totcharge_down + charges_down(na,l) end do psum = psum + totcharge_up+totcharge_down if(.not.(lsda)) then write (stdout,2000) na, totcharge_up, ( charges_up(na,l), l= 0,lmax_wfc) else write (stdout,2001) na, totcharge_up, ( charges_up(na,l), l= 0,lmax_wfc) write (stdout,2002) na, totcharge_down, ( charges_down(na,l), l= 0,lmax_wfc) write (stdout,2003) na, totcharge_up-totcharge_down, & ( charges_up(na,l)-charges_down(na,l), l= 0,lmax_wfc) end if end do 2000 FORMAT(5x,"Atom # ",i3,": local charge = ",f8.4 ,", s, p, d, f = ",4f8.4) 2001 FORMAT(5x,"Atom # ",i3,": local charge spin up = ",f8.4 ,", s, p, d, f = ",4f8.4) 2002 FORMAT(5x,"Atom # ",i3,": local charge spin down = ",f8.4 ,", s, p, d, f = ",4f8.4) 2003 FORMAT(5x,"Atom # ",i3,": local magnetic moment = ",f8.4 ,", s, p, d, f = ",4f8.4) psum = psum / nelec write (stdout, '(5x,"Spilling Parameter: ",f8.4)') 1.0 - psum ! ! Sanchez-Portal et al., Sol. State Commun. 95, 685 (1995). ! The spilling parameter measures the ability of the basis provided by ! the pseudo-atomic wfc to represent the PW eigenstates, ! by measuring how much of the subspace of the Hamiltonian ! eigenstates falls outside the subspace spanned by the atomic basis ! deallocate (charges_up,charges_down) Francesco Antoniella wrote: > Il gio, 2004-04-29 alle 08:07, Cyrille Barreteau ha scritto: > >>Dear pwscf users, >> >>I am doing a calculation of a magnetic Fe (cuboctahedron) cluster and I would >>like to get the magnetic decomposition on each atomic site of the cluster. >> From projwfc.x I am able to get the total Lowdin charge decomposition >>(see below) but I would also like the up and down spin charge decomposition. >>How can I obtain this information? >> >> thanks, >> >> cyrille >> >>Lowdin Charges: >> >> Atom # 1: total charge = 7.4091, s, p, d, f = 0.8321 0.0000 6.5770 >> Atom # 2: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 >> Atom # 3: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 >> Atom # 4: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 >> Atom # 5: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 >> Atom # 6: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574 >> Atom # 7: total ! > > > > > This is the modification of the code > ---->put this in the variables declaration > charges_up(:,:), charges_down(:,:) > in place of : > charges(:,:) > > ---->put this in the lowdin charges calc > allocate ( charges_up (nat, 0:lmax_wfc ) ) > allocate ( charges_down (nat, 0:lmax_wfc ) ) > charges_up=0.0 > charges_down=0.0 > do ik = 1, nkstot > do ibnd = 1, nbnd > do nwfc = 1, natomwfc > na= nlmchi(nwfc)%na > l = nlmchi(nwfc)%l > if((.not.(lsda)).or.((lsda).and.(ik.le.(nkstot/2)))) then > charges_up(na,l) = charges_up(na,l) + wg (ibnd,ik) * & > proj (nwfc, ibnd, ik) > else > charges_down(na,l) = charges_down(na,l) + wg (ibnd,ik) > * & > proj (nwfc, ibnd, ik) > end if > enddo > end do > end do > ! > write (4, '(/"Lowdin Charges: "/)') > ! > psum = 0.0 > do na = 1, nat > totcharge_up = 0.d0 > totcharge_down = 0.d0 > do l = 0, lmax_wfc > totcharge_up = totcharge_up + charges_up(na,l) > totcharge_down = totcharge_down + charges_down(na,l) > end do > psum = psum + totcharge_up+totcharge_down > if(.not.(lsda)) then > write (4, '(5x,"Atom # ",i3,": total charge = ",f8.4, & > & ", s, p, d = ",4f8.4 )') & > na, totcharge_up, ( charges_up(na,l), l= 0,lmax_wfc) > else > write (4, '(5x,"Atom # ",i3,": total charge spin up = ",f8.4, > & > & ", s, p, d = ",4f8.4 )') & > na, totcharge_up, ( charges_up(na,l), l= 0,lmax_wfc) > write (4, '(5x," ",i3,": total charge spin down = ",f8.4, > & > & ", s, p, d = ",4f8.4 )') & > na, totcharge_down, ( charges_down(na,l), l= 0,lmax_wfc) > write (4, '(5x," ",i3,": total pol. (up-down) = ",f8.4, > & > & ", s, p, d = ",4f8.4 )') & > na, totcharge_up-totcharge_down,& > ( charges_up(na,l)-charges_down(na,l), l= 0,lmax_wfc) > end if > end do > psum = psum / nelec > write (4, '(5x,"Spilling Parameter: ",f8.4)') 1.0 - psum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ============================================================ | Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 | | CEA Saclay | | | DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 | | Batiment 462 | | | 91191 Gif sur Yvette Cedex | email: cbarreteau at cea.fr | | FRANCE | | | ~~~~~~~~~~~~~~~~~~~~~~~~ | | web : http://www-drecam.cea.fr/spcsi/groupe1.htm | ============================================================ From pushpa at jncasr.ac.in Fri Apr 30 07:37:03 2004 From: pushpa at jncasr.ac.in (Raghani Pushpa) Date: Fri, 30 Apr 2004 11:07:03 +0530 (IST) Subject: [Pw_forum] problem with diagonalization scheme Message-ID: <43911.202.41.111.151.1083303423.squirrel@mercury.jncasr.ac.in> dear users, i was performing the structural optimization for a cluster by using the davidson diagonalization scheme. but the following error came iteration # 21 ecut= 20.00 ryd beta=0.50 Davidson diagonalization with overlap WARNING: 29 eigenvalues not converged WARNING: 26 eigenvalues not converged WARNING: 28 eigenvalues not converged WARNING: 40 eigenvalues not converged WARNING: 28 eigenvalues not converged WARNING: 28 eigenvalues not converged warning : 28 eigenvectors not converged after 6 attemps %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from c_bands : error # 1 too many bands are not converged %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... then started using the conjugate gradient diagonalization scheme and the error comes as %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from c_bands : error # 1 CG and DIIS diagonalization not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... is it really true that the conjugate gradient scheme has not been implemented? what should i do to solve this problem? pushpa