Well, I solved it fixing the same k-point grid manually for both calculations. Thanks!
On Fri, Sep 26, 2014 at 9:02 AM, Nossa, Javier <jnossa at carnegiescience.edu> wrote: > Hi, > > 1.) The number of k-points is different: > > ...$ grep 'number of k points' print* > ../printscf: number of k points= 4104 > ../print0ef: number of k points= 8192 > > 2) running it without wf_collect gives different number of k-points (I > decreased k points to run it faster): > ...$ grep 'number of k points' print* > printscf: number of k points= 72 > print0ef: number of k points= 128 > > Then I got the following error: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine davcio (10): > error while reading from file > "/san2/jnossa_run/QE/EF/NiO/EF/testpaolo/job.wfc4" > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > > > On Fri, Sep 26, 2014 at 8:35 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it > > wrote: > >> Try first of all without "wf_collect"; also verify if the number >> of k-points in the second run (the one that the code actually >> computes, not what you wrie in input) is the same as that of the >> second run >> >> P. >> >> On Fri, 2014-09-26 at 07:48 -0400, Nossa, Javier wrote: >> > Hi All, >> > >> > >> > Thank you for your replay. >> > Here is the head of the firts scf calculation: >> > &control >> > calculation='scf' >> > restart_mode='from_scratch', >> > prefix='job', >> > verbosity='high', >> > outdir='/san2/jnossa_run/QE/EF/NiO/EF' >> > wf_collect=.TRUE., >> > This scf finished with not errors. Energy was converged. >> > >> > >> > This is the head of the second scf calculation: >> > &control >> > calculation='scf' >> > restart_mode='from_scratch', >> > prefix='job', >> > verbosity='high', >> > lelfield=.true., >> > nberrycyc=1, >> > outdir='/san2/jnossa_run/QE/EF/NiO/EF' >> > wf_collect=.TRUE., >> > >> > >> > >> > >> > Here is the diff between the tow .in files: >> > .....$ diff pw.* >> > 6,7d5 >> > < lelfield=.true., >> > < nberrycyc=1, >> > 35,36d32 >> > < startingwfc='file', >> > < efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0, >> > >> > >> > >> > >> > I have all the permission to write/read/execute in my directory and I >> > do not have quota limitations. >> > >> > >> > Thank you for your time. >> > >> > >> > >> > >> > >> > >> > >> > >> > >> > On Thu, Sep 25, 2014 at 5:18 PM, Karim Elgammal <egkarim at gmail.com> >> > wrote: >> > this maybe due to restarting after a crashed or uncompleted >> > job. >> > also maybe due to exceeding your quota on the cluster. >> > >> > >> > Yours; >> > Karim >> > KTH. >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > >> > >> > -- >> > With best regards, >> > Javier Francisco Nossa >> > >> > >> > Postdoc at Geophysical Laboratory >> > Carnegie Institution of Washington >> > 5251 Broad Branch Road, N.W. >> > Washington, DC 20015-1305 >> > Tel.: 1.240.476.3993 >> > E-mail: jnossa at carnegiescience.edu >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> 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, > Javier Francisco Nossa > > Postdoc at Geophysical Laboratory > Carnegie Institution of Washington > 5251 Broad Branch Road, N.W. > Washington, DC 20015-1305 > Tel.: 1.240.476.3993 > E-mail: jnossa at carnegiescience.edu <dappleby at ciw.edu> > -- With best regards, Javier Francisco Nossa Postdoc at Geophysical Laboratory Carnegie Institution of Washington 5251 Broad Branch Road, N.W. Washington, DC 20015-1305 Tel.: 1.240.476.3993 E-mail: jnossa at carnegiescience.edu <dappleby at ciw.edu> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140926/05284b41/attachment.html
