"x lapwso -up" creates uplapwso.def with WIEN2k 17.1. If your using
WIEN2k 14.1 as mentioned at
http://www.mail-archive.com/[email protected]/msg16027.html
it seems that version creates lapwso.def instead.
Using "./" is not a requirement, I just suggested trying it. That is
because if I recall correctly, there were many reports in the mailing
list of users having frequent success using "./", but more failures when
using something else.
Your post below seems to be a mix of unorganized information.
In the error message you previously reported [
http://www.mail-archive.com/[email protected]/msg16062.html
], there was:
/scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup
It sounds like this is a result of "export SCRATCH=$PBS_O_WORKDIR" in
your job script.
The lapwso.def should have the same path above, such that a non-empty
SCFsp-U-SO.vectorsoup should exist in /scratch/10820461.yak.local/ if it
was generated by lapwso without any errors.
However, the lapwso.def in your post below has instead:
/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup
My guess is this is a result of "export SCRATCH=./" in your job script.
It sounds like this may have resolved the previous "can't open unit"
error with SCFsp-U-SO.vectorsoup. However, you say that the
case.vectorsoup and case.vectorsodn files now in your working directory
are empty. This sounds like some other error has occurred in the
running of "x lapwso -up". Did you check the *.error files again to see
if a new error appeared?
The error when using $PBS_O_WORKDIR, did you check what $PBS_O_WORKDIR
is (perhaps using echo or a similar technique) each time you run a job
script? Is it static and always the same or does itchange every time
you run a new job (e.g., the 10820461 in "10820461.yak.local" stay the
same or change to something else like say "10820465")? If it is static,
you should be able to run separate job scripts for the scf and optic.
However, if it is dynamically set, I expect that both the scf cycles and
optic would need to happen in the same job script. If the path changed
for each new job and you ran scf and optic calculation separately, this
might possibly be what caused the error.
The updates page on the WIEN2k website [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] under
VERSION_17.1: 30.6.2017 has:
SRC_optic: opmain.f (SO calculations are labeled "SO" in
case.symmat/mat_diag files to fix normalization)
So with the optic SO calculation that you trying to do [
http://www.mail-archive.com/[email protected]/msg16062.html
], this seems to indicate that the older WIEN2k versions (like 14.1) may
have a normalization issue. Therefore, it is up to you if want to take
on the risk and challenges yourself of using an old version instead of
using 17.1. I mentioned before about some of the headaches of trying to
maintain an old version of the code by yourself [
http://www.mail-archive.com/[email protected]/msg11071.html ].
On 7/12/2017 11:10 AM, shaymlal dayananda wrote:
Dear Dr. Abo And Dr. Bhamu
Thank you very much for your comments and advices. I was trying to
follow your instructions and waited to see their results before to reply.
After some efforts i could get case.vectorsoup, case.vectorsodn files
are now in my working directory. But still they are empty.
I am using remote computers and thus I do not have much freedom to do
my own. Our supporter in the supercomputers adviced me not to add
"export SCRATCH=./" as (according to him) it send the files to logging
nodes. Instead he added "export SCRATCH=$PBS_O_WORKDIR" in my
jobscript. This created the empty case.vectorsoup, case.vectorsodn in
the working directory.
Could you please tell me ; Is the requirement of "export SCRATCH=./"
only to get those files to working directory or does it has any issue
with those generated files. ??
Further I do not see uplapwso.def in the directory!!
Part of lapwso.def is below.
4 ,'NiO-14.in1', 'old', 'formatted',0
5 ,'NiO-14.inso', 'old', 'formatted',0
6 ,'NiO-14.outputso', 'unknown','formatted',0
8 ,'NiO-14.scfso', 'unknown','formatted',0
9 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn', 'old',
'unformatted',9000
10 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup', 'unknown',
'unformatted',9000
18,'NiO-14.vspdn', 'old','formatted',0
19,'NiO-14.vspup', 'unknown','formatted',0
20 ,'NiO-14.struct', 'old', 'formatted',0
22,'NiO-14.vnsdn', 'old','formatted',0
23,'NiO-14.vnsup', 'unknown','formatted',0
41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn',
'unknown','unformatted',9000
42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup',
'unknown','unformatted',9000
44,'NiO-14.vect1', 'unknown','unformatted',9000
45,'NiO-14.normsodn', 'unknown','formatted',0
Thank you in advance.
Chami
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