[Pw_forum] starting from file

[Nossa, Javier]

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
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> 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>
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