<div dir="ltr">Hello Dr Zge Gao,<div><br></div><div style>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?</div>
<div style><br></div><div style><br></div><div style>Thanks for the reply,</div><div style>kopinjol</div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Mar 24, 2013 at 6:00 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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Today's Topics:<br>
<br>
1. Re: problem with bands.x and iotk (Krishna chaitanya)<br>
2. Re: QE gpu installation (Ben Palmer)<br>
3. nscf calculation error (Kopinjol Baishya)<br>
4. Re: nscf calculation error (GAO Zhe)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 23 Mar 2013 19:29:54 +0530<br>
From: Krishna chaitanya <<a href="mailto:krishnachaitanya.gunturu@gmail.com">krishnachaitanya.gunturu@gmail.com</a>><br>
Subject: Re: [Pw_forum] problem with bands.x and iotk<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAP8uY_Q6ZxerQ8=<a href="mailto:h0bKiK3yQ44cQ8QWLmKqtb_pqY2rLXtrg2Q@mail.gmail.com">h0bKiK3yQ44cQ8QWLmKqtb_pqY2rLXtrg2Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Prof. Paolo<br>
<br>
Could you please tell me the gfortran version?<br>
<br>
<br>
On Thu, Mar 21, 2013 at 2:23 AM, Paolo Giannozzi<br>
<<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>>wrote:<br>
<br>
> On Wed, 2013-03-20 at 18:00 +0530, Krishna chaitanya wrote:<br>
><br>
> > Sorry to post the same message again. But even gfortran version 4.7.2<br>
> > is also giving same error with iotk. Can anybody suggest me the<br>
> > appropriate combination of compilers (with version numbers) for PWSCF<br>
> > v5.0?<br>
><br>
> the following works for me:<br>
><br>
> $ ifort -V<br>
> Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on<br>
> Intel(R) 64, Version 12.0.2.137 Build 20110112<br>
><br>
> P.<br>
><br>
> --<br>
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
With Best Regards<br>
<br>
Dr. G. Krishna Chaitanya<br>
Assistant Professor<br>
School of Chemical Sciences<br>
SRTM University<br>
Nanded-431 606<br>
India.<br>
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Message: 2<br>
Date: Sat, 23 Mar 2013 19:53:51 +0000<br>
From: Ben Palmer <<a href="mailto:benpalmer1983@gmail.com">benpalmer1983@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE gpu installation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:514E084F.3040000@gmail.com">514E084F.3040000@gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Dear Sonu,<br>
<br>
Sorry I didn't spot they had a forum. I'll sign up now :)<br>
<br>
Thank you.<br>
<br>
All the best,<br>
<br>
Ben<br>
> Dear Ben,<br>
><br>
> More appropriate place to discuss it is qe-gpu forum.<br>
><br>
> Here is the link to subscribe to it:<br>
> <a href="http://qe-forge.org/mailman/listinfo/q-e-gpgpu" target="_blank">http://qe-forge.org/mailman/listinfo/q-e-gpgpu</a><br>
><br>
> Good Luck.<br>
><br>
> ==========================================<br>
> Sonu Kumar<br>
> Senior Reseach Fellow,<br>
> Physics Department,<br>
> Indian Institute of Technology, Delhi-110016, India<br>
> web: <a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
> ==========================================<br>
><br>
><br>
> On Sat, Mar 23, 2013 at 8:25 AM, Ben Palmer<<a href="mailto:benpalmer1983@gmail.com">benpalmer1983@gmail.com</a>> wrote:<br>
>> Hi Everyone,<br>
>><br>
>> I was wondering if someone could point me the right way. I'm trying to<br>
>> install the 5.0.2 gpu version. I've used the default settings, but part<br>
>> way through the make process I get an error:<br>
>><br>
>> make[1]: *** No rule to make target `fft_stick_cuda.o', needed by<br>
>> `libqemodgpu.a'. Stop.<br>
>><br>
>> I have tried searching for this, but haven't found anything yet. I can<br>
>> provide more files/logs if needed.<br>
>><br>
>> Thanks,<br>
>><br>
>> Ben Palmer, Student @ University of Birmingham UK<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
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>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> _______________________________________________<br>
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<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sat, 23 Mar 2013 18:29:41 -0500<br>
From: Kopinjol Baishya <<a href="mailto:kopinjol@gmail.com">kopinjol@gmail.com</a>><br>
Subject: [Pw_forum] nscf calculation error<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAPBJutwy4vQDr_aiLGVY9NOgzKT6%2B5eCTbHKOzsgLa0XpOfOFw@mail.gmail.com">CAPBJutwy4vQDr_aiLGVY9NOgzKT6+5eCTbHKOzsgLa0XpOfOFw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi,<br>
<br>
I was trying to run the silver ion in quantum espresso. The scf calculation<br>
runs fine but the nscf calculation gives me an error and the job crashes.<br>
Here is the nscf input file:<br>
<br>
&control<br>
2 calculation='nscf'<br>
3 prefix='silver',<br>
4<br>
pseudo_dir='/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Y<br>
<br>
ambo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2',<br>
5 outdir =<br>
'/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Yam<br>
<br>
bo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2/SAVE',<br>
6 wf_collect=.true.,<br>
7 verbosity='high',<br>
8 /<br>
9 &system<br>
10 ibrav= 1, celldm(1) = 19.2, nat= 1, ntyp= 1,<br>
11 occupations = 'from_input',<br>
12 nspin=1,<br>
13 nosym = .false.<br>
14 force_symmorphic=.true.,<br>
15 tot_charge = +1,<br>
16 nbnd = 200,<br>
17 ecutwfc = 100.0,<br>
18 ecutrho = 170.0<br>
19 /<br>
20 &electrons<br>
21 diago_thr_init = 1.0e-6<br>
22 diago_full_acc = .true.<br>
23 /<br>
24 ATOMIC_SPECIES<br>
25 Ag 107.87 Ag.UPF<br>
26 ATOMIC_POSITIONS<br>
27 Ag 0.00 0.00 0.00<br>
28 K_POINTS gamma<br>
29 OCCUPATIONS<br>
30 2 2 2 2 2 0 0 0 0 0 0 0 0 0<br>
31<br>
<br>
And here is the output file with the error:<br>
<br>
2 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2013 at<br>
8:25:40<br>
3<br>
4 This program is part of the open-source Quantum ESPRESSO suite<br>
5 for quantum simulation of materials; please cite<br>
6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502<br>
(2009);<br>
7 URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
8 in publications or presentations arising from this work. More<br>
details at<br>
9 <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br>
10<br>
11 Parallel version (MPI & OpenMP), running on 192 processor cores<br>
12 Number of MPI processes: 192<br>
13 Threads/MPI process: 1<br>
14 R & G space division: proc/nbgrp/npool/nimage = 192<br>
15<br>
16 Current dimensions of program PWSCF are:<br>
17 Max number of different atomic species (ntypx) = 10<br>
18 Max number of k-points (npk) = 40000<br>
19 Max angular momentum in pseudopotentials (lmaxx) = 3<br>
20 Waiting for input...<br>
21 Reading input from standard input<br>
22<br>
23<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
24 Error in routine card_occupations (1):<br>
25 Missing occupations, end of file reached<br>
26<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
27<br>
28 stopping ...<br>
29 Application 14955548 exit codes: 134<br>
30 Application 14955548 exit signals: Killed<br>
31 Application 14955548 resources: utime ~20s, stime ~0s Rss ~9536<br>
inblocks ~1085175 outblo cks ~2891880<br>
<br>
I would really appreciate if someone could direct me as to what might be<br>
going wrong!<br>
<br>
Thanks in advance,<br>
<br>
Kopinjol Baishya<br>
Graduate Student,<br>
Materials Modeling Group,<br>
UIC<br>
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<br>
Message: 4<br>
Date: Sun, 24 Mar 2013 16:07:35 +0800 (CST)<br>
From: "GAO Zhe" <<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>><br>
Subject: Re: [Pw_forum] nscf calculation error<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:7f3b2b76.f0a3.13d9b7036d2.Coremail.flux_ray12@163.com">7f3b2b76.f0a3.13d9b7036d2.Coremail.flux_ray12@163.com</a>><br>
Content-Type: text/plain; charset="gbk"<br>
<br>
The output file has given the error info as follow:<br>
24 Error in routine card_occupations (1):<br>
25 Missing occupations, end of file reached<br>
You may simply add " occupations = '<br>
tetrahedra<br>
' " in the &system namelist for NSCF calculation.<br>
<br>
<br>
--<br>
GAO Zhe, Dr.,<br>
Research Engineer, Quartz,<br>
Saint-Gobain Research (Shanghai),<br>
Wenjing-Road 55#, Minhang, Shanghai, China<br>
<br>
At 2013-03-24 07:29:41,"Kopinjol Baishya" <<a href="mailto:kopinjol@gmail.com">kopinjol@gmail.com</a>> wrote:<br>
<br>
Hi,<br>
<br>
<br>
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:<br>
<br>
<br>
&control<br>
2 calculation='nscf'<br>
3 prefix='silver',<br>
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',<br>
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',<br>
6 wf_collect=.true.,<br>
7 verbosity='high',<br>
8 /<br>
9 &system<br>
10 ibrav= 1, celldm(1) = 19.2, nat= 1, ntyp= 1,<br>
11 occupations = 'from_input',<br>
12 nspin=1,<br>
13 nosym = .false.<br>
14 force_symmorphic=.true.,<br>
15 tot_charge = +1,<br>
16 nbnd = 200,<br>
17 ecutwfc = 100.0,<br>
18 ecutrho = 170.0<br>
19 /<br>
20 &electrons<br>
21 diago_thr_init = 1.0e-6<br>
22 diago_full_acc = .true.<br>
23 /<br>
24 ATOMIC_SPECIES<br>
25 Ag 107.87 Ag.UPF<br>
26 ATOMIC_POSITIONS<br>
27 Ag 0.00 0.00 0.00<br>
28 K_POINTS gamma<br>
29 OCCUPATIONS<br>
30 2 2 2 2 2 0 0 0 0 0 0 0 0 0<br>
31<br>
<br>
<br>
And here is the output file with the error:<br>
<br>
<br>
2 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2013 at 8:25:40<br>
3<br>
4 This program is part of the open-source Quantum ESPRESSO suite<br>
5 for quantum simulation of materials; please cite<br>
6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
7 URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
8 in publications or presentations arising from this work. More details at<br>
9 <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br>
10<br>
11 Parallel version (MPI & OpenMP), running on 192 processor cores<br>
12 Number of MPI processes: 192<br>
13 Threads/MPI process: 1<br>
14 R & G space division: proc/nbgrp/npool/nimage = 192<br>
15<br>
16 Current dimensions of program PWSCF are:<br>
17 Max number of different atomic species (ntypx) = 10<br>
18 Max number of k-points (npk) = 40000<br>
19 Max angular momentum in pseudopotentials (lmaxx) = 3<br>
20 Waiting for input...<br>
21 Reading input from standard input<br>
22<br>
23 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
24 Error in routine card_occupations (1):<br>
25 Missing occupations, end of file reached<br>
26 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
27<br>
28 stopping ...<br>
29 Application 14955548 exit codes: 134<br>
30 Application 14955548 exit signals: Killed<br>
31 Application 14955548 resources: utime ~20s, stime ~0s Rss ~9536 inblocks ~1085175 outblo cks ~2891880<br>
<br>
<br>
I would really appreciate if someone could direct me as to what might be going wrong!<br>
<br>
<br>
Thanks in advance,<br>
<br>
<br>
Kopinjol Baishya<br>
Graduate Student,<br>
Materials Modeling Group,<br>
UIC<br>
<br>
<br>
<br>
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