[Pw_forum] Pw_forum Digest, Vol 69, Issue 23
Kopinjol Baishya
kopinjol at gmail.com
Mon Mar 25 08:24:37 CET 2013
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://lists.quantum-espresso.org/pipermail/users/attachments/20130325/7410ec23/attachment.html>
More information about the users
mailing list