[Wien] lapwdmpara

[Peter Blaha]

> while running LDA+U in parallel i have the following output for lapwdm in the 
> :log file
> 
> 
> > (x) lapwdm -up -p
> > (x) sumpara -up -d
> > (x) sumpara -up -d
> > (x) lapwdm -dn -p
> > (x) sumpara -d
> > (x) sumpara -dn -d
> 
> The sumpara part looks "suspiciously asymmetric" comparing the up and dn 
> parts.
> Does anybody know whether there is anything wrong to worry about?

I don't think you have to worry, it just does something unnecessary all
the time. 
I suggest a small change in lapwdm_lapw like:

...
set updn1 =
# modified next line
if ($updn == up || $updn == dn ) set updn1 = -$updn
$bin/x sumpara $updn1 -d
  sed "s/clmval/cmist/" "$updn"sumpara.def>mist
  mv mist  "$updn"sumpara.def
set def2 = "$updn"sumpara
echo "->  "starting sumpara $maxproc on $defmach at `date` >>$log
$bin/sumpara $def2.def $maxproc
testerror $def2

#commented out the unnecessary 2nd call of sumpara
#if ($updn == dn ) set updn1 = -$updn
#$bin/x sumpara $updn1 -d
#  sed "s/clmval/cmist/" "$updn"sumpara.def>mist
#  mv mist  "$updn"sumpara.def
#set def2 = "$updn"sumpara
#echo "->  "starting sumpara $maxproc on $defmach at `date` >>$log
#$bin/sumpara $def2.def $maxproc
#testerror $def2

pip:

Please test it and let me know if we can take this modification in the
standard version.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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