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Hi Hashemifar,<br>
<br>
I just guess and expect that wf_collect=.true. will collect *.wfc
files from wfcdir to outdir after each iteration or at the end of
run. Is this right? But it seems not. As mentioned in last mail,
*.wfc files don't appear in ourdir anytime.<br>
<br>
Best wishes<br>
Liu Guibin<br>
<br>
<br>
于 2011/7/27 14:13, Seyed Javad Hashemifar 写道:
<blockquote
cite="mid:CAKScr_rju9zXEqtjyu=Q8686xUkcyVup7P+Cmq5Wxh=qiLc+qg@mail.gmail.com"
type="cite">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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:hashemifar@cc.iut.ac.ir" target="_blank">hashemifar@cc.iut.ac.ir</a><br>
Group Homepage: <a moz-do-not-send="true"
href="http://cmsgroup.iut.ac.ir" target="_blank">http://cmsgroup.iut.ac.ir</a><br>
Personal Homepage: <a moz-do-not-send="true"
href="http://hashemifar.iut.ac.ir" target="_blank">http://hashemifar.iut.ac.ir</a><br>
---------------------------------------------------------------------------<br>
<br>
<br>
<div class="gmail_quote">On Wed, Jul 27, 2011 at 7:04 AM, gbliu
<span dir="ltr"><<a moz-do-not-send="true"
href="mailto:goodluck_1982@163.com">goodluck_1982@163.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<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>
<br>
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