Hello<div>As far as I know, since pw.x uses iterative diagonalization method, in addition to the charge density files, it needs to wave function files also to restart a calculation. If there is no wave function file, then you can set some atomic wave functions in namelist ELECTRONS:</div>
<div><br></div><div><a href="http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2468572">http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2468572</a></div><div><br></div><div>to restart your job, but in this case it will not be restarted exactly from the position of interruption.</div>
<div><br></div><div>If you set wf_collect=.true. then most likely you able to restart or continue your parallel job with a different parallel setting (for example on different number of processors).</div><div>SJ Hashemifar</div>
<div>======================================<br>Seyed Javad Hashemifar<br>Department of Physics, Isfahan University of Technology<br>84156-83111 Isfahan, Iran<br>Tel: +98 311 391 2375 Fax:+98 311 3912376<br>Email: <a href="mailto:hashemifar@cc.iut.ac.ir" target="_blank">hashemifar@cc.iut.ac.ir</a><br>
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<br><br><div class="gmail_quote">On Wed, Jul 27, 2011 at 7:04 AM, gbliu <span dir="ltr"><<a href="mailto:goodluck_1982@163.com">goodluck_1982@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<u></u>
<div text="#000000" bgcolor="#ffffff">
Dear all,<br>
<br>
Now I'm wondering what files are needed when pw.x restarts from
a interrupted run. Is a single file
outdir/prefix.save/charge-density.dat enough? Are *.wfc files
needed?<br>
What's the function of the parameter "wf_collect = .true." ? I
set outdir='./work' , wfcdir='/tmp', restart_mode='restart'. Then
*.wfc files exist in /tmp. <br>
I note that, when I set <b>wf_collect = .false.</b>, there are
files under ./work <font color="#3333ff">(case 1)</font>:<br>
xxx.UPF <br>
charge-density.dat <br>
data-file.xml <br>
K00001/eigenval.xml<br>
K.....<br>
and when I set <b>wf_collect = .true.</b>, there are files under
./work <font color="#3333ff">(case 2)</font>:<br>
xxx.UPF <br>
charge-density.dat <br>
data-file.xml <br>
<font color="#ff0000"> gvectors.dat</font><br>
K00001/eigenval.xml<br>
<font color="#ff0000"> K00001/evc.dat<br>
K00001/gkvectors.dat</font><br>
K .....<br>
What's the use of gvectors.dat files?<br>
In case 1, because wf_collect=.false., *.wfc files keep existing in
/tmp, when pw.x restarts, it can read wfc from /tmp.<br>
However, in case 2, *.wfc files are removed from /tmp after run and
don't appear in ./work either, therefore when pw.x restarts, it
cannot read wfc from anywhere. Now that wf_collect=.true., how are
wfc files are collected and to where? <br>
BTW: in both cases, pw.x can read the existing charge density, is
this enough for a restarted run even if no wfc files found?<br>
<br>
Best wishes<br>
Liu Gui-Bin<br>
Dept. of Physics<br>
The Universit of Hong Kong<br>
</div>
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<br></blockquote></div><br></div>