Hello,
Thank you so much, your suggesions about the scratch solved my problem. But
another problem emerged. I added the bash output error below. This problem
emerged when the mstar program run. The other script (scf, optic etc.)
completed normally. Thank you in advance for your help.
The bash output:
The input file w2_3.mommat2up was found.
number of lines in mommat file = 327804
Entering the main loop...
ERROR reading the line from mommat file containing
1 1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10
0.313031E-16-0.174125E-10 0.00000000
line number 5
while expecting something like this
1 32 0.270604E-02 0.659085E-03
0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11 2.35217055
(base) -bash-4.2$
Sincerely
Ramazan
----- Original Message -----
From: "Rubel, Oleg" <rub...@mcmaster.ca>
To: "wien" <wien@zeus.theochem.tuwien.ac.at>
Sent: Thursday, March 18, 2021 7:32:30 PM
Subject: Re: [Wien] about effective mass
SCRATCH is a good point. The Si tutorail assumed that that vector files are in
the same folder as the WIEN2k case. To make it error-proof I added in the
begining
# SCRATCH setting will ensure that vector files are in the case folder
export SCRATCH=./
to the tutorial script at
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)
Thank you
Oleg
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha
<pbl...@theochem.tuwien.ac.at>
Sent: Thursday, March 18, 2021 10:10
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass
Another possibility:
You have a very funny SCRATCH variable:
/home/wien2k/jobs_w2/scratch/Si.vectorsoup
Maybe there is something wrong. ?
echo $SCRATCH
cat *lapwso.def
cat *optic.def
Compare the case.vectorso lines.
After lapwso the vector files should be where it says in the def file.
-----------------
Is this from a batch job, and you are using some local SCRATCH ???
Then the vector files in $SCRATCH are probably not available anymore
once the job has finished.
-------------------
But all this are some hints, which can be totally wrong, since you are
not telling us any details.
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