[Pw_forum] starting from file

[Nossa, Javier]

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>
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