<div dir="ltr">Hi,<div><br></div><div>1.) The number of k-points is different:</div><div><div><br></div><div>...$ grep 'number of k points' print*</div><div>../printscf:     number of k points=  4104</div><div>../print0ef:     number of k points=  8192</div><div><br></div></div><div>2) running it without wf_collect gives different number of k-points (I decreased k points to run it faster):</div><div><div>...$ grep 'number of k points' print*</div><div>printscf:     number of k points=    72</div><div>print0ef:     number of k points=   128</div><div><br></div></div><div>Then I got the following error:</div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine davcio (10):</div><div>     error while reading from file "/san2/jnossa_run/QE/EF/NiO/EF/testpaolo/job.wfc4"</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 26, 2014 at 8:35 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Try first of all without "wf_collect"; also verify if the number<br>
of k-points in the second run (the one that the code actually<br>
computes, not what you wrie in input) is the same as that of the<br>
second run<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
On Fri, 2014-09-26 at 07:48 -0400, Nossa, Javier wrote:<br>
> Hi All,<br>
><br>
><br>
> Thank you for your replay.<br>
> Here is the head of the firts scf calculation:<br>
> &control<br>
>     calculation='scf'<br>
>     restart_mode='from_scratch',<br>
>     prefix='job',<br>
>     verbosity='high',<br>
>     outdir='/san2/jnossa_run/QE/EF/NiO/EF'<br>
>     wf_collect=.TRUE.,<br>
> This scf finished with not errors. Energy was converged.<br>
><br>
><br>
> This is the head of the second scf calculation:<br>
> &control<br>
>     calculation='scf'<br>
>     restart_mode='from_scratch',<br>
>     prefix='job',<br>
>     verbosity='high',<br>
>     lelfield=.true.,<br>
>     nberrycyc=1,<br>
>     outdir='/san2/jnossa_run/QE/EF/NiO/EF'<br>
>     wf_collect=.TRUE.,<br>
><br>
><br>
><br>
><br>
> Here is the diff between the tow .in files:<br>
> .....$ diff pw.*<br>
> 6,7d5<br>
> <     lelfield=.true.,<br>
> <     nberrycyc=1,<br>
> 35,36d32<br>
> <     startingwfc='file',<br>
> <     efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0,<br>
><br>
><br>
><br>
><br>
> I have all the permission to write/read/execute in my directory and I<br>
> do not have quota limitations.<br>
><br>
><br>
> Thank you for your time.<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> On Thu, Sep 25, 2014 at 5:18 PM, Karim Elgammal <<a href="mailto:egkarim@gmail.com">egkarim@gmail.com</a>><br>
> wrote:<br>
>         this maybe due to restarting after a crashed or uncompleted<br>
>         job.<br>
>         also maybe due to exceeding your quota on the cluster.<br>
><br>
><br>
>         Yours;<br>
>         Karim<br>
>         KTH.<br>
><br>
>         _______________________________________________<br>
>         Pw_forum mailing list<br>
>         <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>         <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
> With best regards,<br>
> Javier Francisco Nossa<br>
><br>
><br>
> Postdoc at Geophysical Laboratory<br>
> Carnegie Institution of Washington<br>
> 5251 Broad Branch Road, N.W.<br>
> Washington, DC 20015-1305<br>
> Tel.: <a href="tel:1.240.476.3993" value="+12404763993">1.240.476.3993</a><br>
> E-mail: <a href="mailto:jnossa@carnegiescience.edu">jnossa@carnegiescience.edu</a><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<br>
--<br>
</div></div><span class="im HOEnZb"> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
 Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
</span><div class="HOEnZb"><div class="h5">_______________________________________________<br>
Pw_forum mailing list<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><div>With best regards,</div><div>Javier Francisco Nossa<br></div><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:-webkit-auto;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px"><br>Postdoc at Geophysical Laboratory<br>Carnegie Institution of Washington<br>5251 Broad Branch Road, N.W.<br>Washington, DC 20015-1305<br>Tel.: <a value="+12024788906">1.240.476.3993</a><br>E-mail: <a href="mailto:dappleby@ciw.edu" target="_blank">jnossa@carnegiescience.edu</a></span></div>
</div>