[Wien] about effective mass

[Ramazan KATIRCI]

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" <rubelo at mcmaster.ca>
To: "wien" <wien at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Thursday, March 18, 2021 10:10
To: wien at 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.
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html