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
