Hello Dr Zge Gao, Thank you so much for the reply. As far as I know, the tetrahedra method is different from the occupation method. But I may be wrong. I wanted to have the occupation specified. Is there no way of running a nscf calculation with a specified occupation? Is there a bug in the code?
Thanks for the reply, kopinjol On Sun, Mar 24, 2013 at 6:00 AM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: problem with bands.x and iotk (Krishna chaitanya) > 2. Re: QE gpu installation (Ben Palmer) > 3. nscf calculation error (Kopinjol Baishya) > 4. Re: nscf calculation error (GAO Zhe) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 23 Mar 2013 19:29:54 +0530 > From: Krishna chaitanya <krishnachaitanya.gunturu at gmail.com> > Subject: Re: [Pw_forum] problem with bands.x and iotk > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAP8uY_Q6ZxerQ8= > h0bKiK3yQ44cQ8QWLmKqtb_pqY2rLXtrg2Q at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Prof. Paolo > > Could you please tell me the gfortran version? > > > On Thu, Mar 21, 2013 at 2:23 AM, Paolo Giannozzi > <paolo.giannozzi at uniud.it>wrote: > > > On Wed, 2013-03-20 at 18:00 +0530, Krishna chaitanya wrote: > > > > > Sorry to post the same message again. But even gfortran version 4.7.2 > > > is also giving same error with iotk. Can anybody suggest me the > > > appropriate combination of compilers (with version numbers) for PWSCF > > > v5.0? > > > > the following works for me: > > > > $ ifort -V > > Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on > > Intel(R) 64, Version 12.0.2.137 Build 20110112 > > > > P. > > > > -- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > With Best Regards > > Dr. G. Krishna Chaitanya > Assistant Professor > School of Chemical Sciences > SRTM University > Nanded-431 606 > India. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130323/7517cc08/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Sat, 23 Mar 2013 19:53:51 +0000 > From: Ben Palmer <benpalmer1983 at gmail.com> > Subject: Re: [Pw_forum] QE gpu installation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <514E084F.3040000 at gmail.com> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Dear Sonu, > > Sorry I didn't spot they had a forum. I'll sign up now :) > > Thank you. > > All the best, > > Ben > > Dear Ben, > > > > More appropriate place to discuss it is qe-gpu forum. > > > > Here is the link to subscribe to it: > > http://qe-forge.org/mailman/listinfo/q-e-gpgpu > > > > Good Luck. > > > > ========================================== > > Sonu Kumar > > Senior Reseach Fellow, > > Physics Department, > > Indian Institute of Technology, Delhi-110016, India > > web: http://www.iitd.ac.in/ > > ========================================== > > > > > > On Sat, Mar 23, 2013 at 8:25 AM, Ben Palmer<benpalmer1983 at gmail.com> > wrote: > >> Hi Everyone, > >> > >> I was wondering if someone could point me the right way. I'm trying to > >> install the 5.0.2 gpu version. I've used the default settings, but part > >> way through the make process I get an error: > >> > >> make[1]: *** No rule to make target `fft_stick_cuda.o', needed by > >> `libqemodgpu.a'. Stop. > >> > >> I have tried searching for this, but haven't found anything yet. I can > >> provide more files/logs if needed. > >> > >> Thanks, > >> > >> Ben Palmer, Student @ University of Birmingham UK > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > ------------------------------ > > Message: 3 > Date: Sat, 23 Mar 2013 18:29:41 -0500 > From: Kopinjol Baishya <kopinjol at gmail.com> > Subject: [Pw_forum] nscf calculation error > To: pw_forum at pwscf.org > Message-ID: > < > CAPBJutwy4vQDr_aiLGVY9NOgzKT6+5eCTbHKOzsgLa0XpOfOFw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > > I was trying to run the silver ion in quantum espresso. The scf calculation > runs fine but the nscf calculation gives me an error and the job crashes. > Here is the nscf input file: > > &control > 2 calculation='nscf' > 3 prefix='silver', > 4 > > pseudo_dir='/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Y > > ambo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2', > 5 outdir = > '/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Yam > > > bo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2/SAVE', > 6 wf_collect=.true., > 7 verbosity='high', > 8 / > 9 &system > 10 ibrav= 1, celldm(1) = 19.2, nat= 1, ntyp= 1, > 11 occupations = 'from_input', > 12 nspin=1, > 13 nosym = .false. > 14 force_symmorphic=.true., > 15 tot_charge = +1, > 16 nbnd = 200, > 17 ecutwfc = 100.0, > 18 ecutrho = 170.0 > 19 / > 20 &electrons > 21 diago_thr_init = 1.0e-6 > 22 diago_full_acc = .true. > 23 / > 24 ATOMIC_SPECIES > 25 Ag 107.87 Ag.UPF > 26 ATOMIC_POSITIONS > 27 Ag 0.00 0.00 0.00 > 28 K_POINTS gamma > 29 OCCUPATIONS > 30 2 2 2 2 2 0 0 0 0 0 0 0 0 0 > 31 > > And here is the output file with the error: > > 2 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2013 at > 8:25:40 > 3 > 4 This program is part of the open-source Quantum ESPRESSO suite > 5 for quantum simulation of materials; please cite > 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 > (2009); > 7 URL http://www.quantum-espresso.org";, > 8 in publications or presentations arising from this work. More > details at > 9 http://www.quantum-espresso.org/quote.php > 10 > 11 Parallel version (MPI & OpenMP), running on 192 processor > cores > 12 Number of MPI processes: 192 > 13 Threads/MPI process: 1 > 14 R & G space division: proc/nbgrp/npool/nimage = 192 > 15 > 16 Current dimensions of program PWSCF are: > 17 Max number of different atomic species (ntypx) = 10 > 18 Max number of k-points (npk) = 40000 > 19 Max angular momentum in pseudopotentials (lmaxx) = 3 > 20 Waiting for input... > 21 Reading input from standard input > 22 > 23 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > 24 Error in routine card_occupations (1): > 25 Missing occupations, end of file reached > 26 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > 27 > 28 stopping ... > 29 Application 14955548 exit codes: 134 > 30 Application 14955548 exit signals: Killed > 31 Application 14955548 resources: utime ~20s, stime ~0s Rss ~9536 > inblocks ~1085175 outblo cks ~2891880 > > I would really appreciate if someone could direct me as to what might be > going wrong! > > Thanks in advance, > > Kopinjol Baishya > Graduate Student, > Materials Modeling Group, > UIC > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130323/2f8096c6/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Sun, 24 Mar 2013 16:07:35 +0800 (CST) > From: "GAO Zhe" <flux_ray12 at 163.com> > Subject: Re: [Pw_forum] nscf calculation error > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <7f3b2b76.f0a3.13d9b7036d2.Coremail.flux_ray12 at 163.com> > Content-Type: text/plain; charset="gbk" > > The output file has given the error info as follow: > 24 Error in routine card_occupations (1): > 25 Missing occupations, end of file reached > You may simply add " occupations = ' > tetrahedra > ' " in the &system namelist for NSCF calculation. > > > -- > GAO Zhe, Dr., > Research Engineer, Quartz, > Saint-Gobain Research (Shanghai), > Wenjing-Road 55#, Minhang, Shanghai, China > > At 2013-03-24 07:29:41,"Kopinjol Baishya" <kopinjol at gmail.com> wrote: > > Hi, > > > I was trying to run the silver ion in quantum espresso. The scf > calculation runs fine but the nscf calculation gives me an error and the > job crashes. Here is the nscf input file: > > > &control > 2 calculation='nscf' > 3 prefix='silver', > 4 > pseudo_dir='/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Y > > ambo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2', > 5 outdir = > '/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Yam > > bo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2/SAVE', > 6 wf_collect=.true., > 7 verbosity='high', > 8 / > 9 &system > 10 ibrav= 1, celldm(1) = 19.2, nat= 1, ntyp= 1, > 11 occupations = 'from_input', > 12 nspin=1, > 13 nosym = .false. > 14 force_symmorphic=.true., > 15 tot_charge = +1, > 16 nbnd = 200, > 17 ecutwfc = 100.0, > 18 ecutrho = 170.0 > 19 / > 20 &electrons > 21 diago_thr_init = 1.0e-6 > 22 diago_full_acc = .true. > 23 / > 24 ATOMIC_SPECIES > 25 Ag 107.87 Ag.UPF > 26 ATOMIC_POSITIONS > 27 Ag 0.00 0.00 0.00 > 28 K_POINTS gamma > 29 OCCUPATIONS > 30 2 2 2 2 2 0 0 0 0 0 0 0 0 0 > 31 > > > And here is the output file with the error: > > > 2 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2013 at > 8:25:40 > 3 > 4 This program is part of the open-source Quantum ESPRESSO suite > 5 for quantum simulation of materials; please cite > 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 > (2009); > 7 URL http://www.quantum-espresso.org";, > 8 in publications or presentations arising from this work. More > details at > 9 http://www.quantum-espresso.org/quote.php > 10 > 11 Parallel version (MPI & OpenMP), running on 192 processor > cores > 12 Number of MPI processes: 192 > 13 Threads/MPI process: 1 > 14 R & G space division: proc/nbgrp/npool/nimage = 192 > 15 > 16 Current dimensions of program PWSCF are: > 17 Max number of different atomic species (ntypx) = 10 > 18 Max number of k-points (npk) = 40000 > 19 Max angular momentum in pseudopotentials (lmaxx) = 3 > 20 Waiting for input... > 21 Reading input from standard input > 22 > 23 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > 24 Error in routine card_occupations (1): > 25 Missing occupations, end of file reached > 26 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > 27 > 28 stopping ... > 29 Application 14955548 exit codes: 134 > 30 Application 14955548 exit signals: Killed > 31 Application 14955548 resources: utime ~20s, stime ~0s Rss ~9536 > inblocks ~1085175 outblo cks ~2891880 > > > I would really appreciate if someone could direct me as to what might be > going wrong! > > > Thanks in advance, > > > Kopinjol Baishya > Graduate Student, > Materials Modeling Group, > UIC > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130324/5fcb1449/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 69, Issue 23 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130325/7410ec23/attachment.html
