The problem that you are seeing for your spin polarized case is probably
the same as was previously reported for a non-spin polarized case:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html
On 4/1/2014 1:03 PM, Pascal BOULET wrote:
Dear Oleg,
Yes, you are right: the scratch path is appended. So I do not
understand what's going on. I'm going to set the scratch directory as
the working directory.
Thank you
Pascal
Oleg Rubel <oru...@lakeheadu.ca> wrote:
Looking into a definition file can help to narrow down the problem:
$ echo $SCRATCH
$ cat lapw1.def
$ cat hf.def
in *def files you should see the vector files appended with a path to
scratch.
Oleg
On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet
<pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>> wrote:
Dear all,
I am facing a problem while performing an EXX calculation. I have
followed the manual section 4.5.8 so I think the input files are
OK. The problem arises when starting the HF calculation. The
case.vectorhfup_old file is not found.
In my configuration, the calculations are performed in the
"/scratch/WIEN2K/case" directory but the vector files are stored
in the "/scratch/WIEN2k" one.
I have noticed that in runsp_lapw, in the various "sections"
dealing with the -hf option, the variable $scratch is not
invoked before the various case.vectorXXXX files. So I was
wondering if the problem was there or not.
Thank you for your help.
Best regards
Pascal
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>-----------------
Pascal Boulet
Aix-Marseille University
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.bou...@univ-amu.fr
Tel. +33 413 55 18 10
Fax +33 413 55 18 50
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