I actually didn't quite understand your question "did you prepare the file on Linux?" My operating system is Linux and besides the examples, I could run a couple of scf calculations on siliconbefore.
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 3:05 PM To: PWSCF Forum Subject: Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP Dear Amir, Oh well, then I would check if there are some special characters (strange carriage returns, did you prepare the file on Linux? Otherwise 'dos2unix' might help). Or I would start from the examples that work and see when things start to go wrong. 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: > 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
