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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>
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