[Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?
gbliu
goodluck_1982 at 163.com
Wed Jul 27 07:04:47 CEST 2011
Dear all,
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?
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.
I note that, when I set *wf_collect = .false.*, there are files
under ./work (case 1):
xxx.UPF
charge-density.dat
data-file.xml
K00001/eigenval.xml
K.....
and when I set *wf_collect = .true.*, there are files under ./work
(case 2):
xxx.UPF
charge-density.dat
data-file.xml
gvectors.dat
K00001/eigenval.xml
K00001/evc.dat
K00001/gkvectors.dat
K .....
What's the use of gvectors.dat files?
In case 1, because wf_collect=.false., *.wfc files keep existing in
/tmp, when pw.x restarts, it can read wfc from /tmp.
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?
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?
Best wishes
Liu Gui-Bin
Dept. of Physics
The Universit of Hong Kong
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