I did as you told Tobias. It is running now (hope doesn't crash). Thank you all for your help everyone.
Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri ________________________________________ From: [email protected] <[email protected]> on behalf of Tobias Kloeffel <[email protected]> Sent: Friday, October 16, 2015 1:09 PM To: PWSCF Forum Subject: Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP Hi, try to remove all ',' in the control section: outdir='./' instead of outdir='./', Regards, Tobias Am 10/16/2015 um 11:00 PM schrieb Mofrad, Amir Mehdi (MU-Student): > No, again the same problem. > > Amir M. Mofrad > Graduate Research Assistant > Chemical Engineering Department > University of Missouri > > ________________________________________ > From: [email protected] <[email protected]> on behalf of > Ari P Seitsonen <[email protected]> > Sent: Friday, October 16, 2015 2:57 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP > > Dear Amir, > > Hmm, strange; what about 'pw.x -in sod.scf.in'? > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > On Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote: > >> Thank you for your reply. I changed the ntype to ntyp and also put >> {automatic} next to the K_POINTS card (with one space). However, I still >> get the same problem. The way I run is as follows: >> pw.x <sod.scf.in > sod.scf.out >> >> Amir M. Mofrad >> Graduate Research Assistant >> Chemical Engineering Department >> University of Missouri >> >> ________________________________________ >> From: [email protected] <[email protected]> on behalf of >> Ari P Seitsonen <[email protected]> >> Sent: Friday, October 16, 2015 2:45 PM >> To: PWSCF Forum >> Subject: Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP >> >> Dear Amir, >> >> There are a couple of small problems in your input ('ntyp', not 'ntyp', >> the default mode for k points in 'tpiba', you shoudl add 'automatic' after >> 'K_POINTS'), but as such I have no problem in reading the namelist >> 'control'; thus a question, how did you try to start pw.x? >> >> Greetings from Paris, >> >> apsi >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ >> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> On Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote: >> >>> To whom it may concern, >>> >>> >>> I am a new user to Quantum Espresso and I am willing to do some DFT >>> calculations and vibrational frequency calculations on zeolite (which has a >>> crystalline structure). When I >>> run my Pw file I got the following error. I looked for the error everywhere >>> on the internet and I was not able to solve it. I should say that my >>> operating system is Linux and I >>> could run all the examples of QE that have come with the installation. I >>> also provide my input file below. >>> >>> >>> >>> ERROR: >>> >>> >>> task # 0 >>> from read_namelists : error # 5010 >>> reading namelist control >>> >>> >>> >>> >>> >>> INPUT FILE : >>> >>> >>> &control >>> calculation='scf', >>> prefix='sod', >>> verbosity='high', >>> pseudo_dir='../../pseudo', >>> outdir='./', >>> / >>> >>> &system >>> ibrav=1 >>> ntype=2 >>> nat=3 >>> a=8.848 >>> ecutwfc=20 >>> / >>> >>> &electrons >>> mixing_beta=0.7 >>> / >>> >>> >>> ATOMIC_SPECIES >>> Si 28.086 Si.pbe-rrkj.UPF >>> O 16.00 O.pbe-rrkjus.UPF >>> >>> ATOMIC_POSITIONS {crystal} >>> Si 0.25 0.0 0.5 >>> Si 0.25 0.5 0.0 >>> O 0.1366 0.4338 0.1490 >>> >>> K_POINTS >>> 6 6 6 1 1 1 >>> >>> >>> >>> I would really appreciate it if you would help me. >>> >>> >>> Best regards, >>> >>> >>> >>> Amir M. Mofrad >>> >>> Graduate Research Assistant >>> >>> Chemical Engineering Department >>> >>> University of Missouri >>> >>> >>> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- M.Sc. Tobias Klöffel ======================================================= Interdisciplinary Center for Molecular Materials (ICMM) and Computer-Chemistry-Center (CCC) Department Chemie und Pharmazie Friedrich-Alexander-Universität Erlangen-Nürnberg Nägelsbachstr. 25 D-91052 Erlangen, Germany Room: 2.307 Phone: +49 (0) 9131 / 85 - 20421 Fax: +49 (0) 9131 / 85 - 26565 ======================================================= Department of Materials Science and Engineering Institute I: General Materials Properties Friedrich-Alexander-Universität Erlangen-Nürnberg Martensstr. 5, D-91058 Erlangen, Germany Office 3.40 Phone: (+49) 9131 85 27 -486 http://www.gmp.ww.uni-erlangen.de E-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
