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.
Am 18.03.2021 um 14:43 schrieb Rubel, Oleg:
the error you mention in the latest email is (probably) caused by the way optic
deals with SOC. The section "8.19.1 Execution" of the UG mentions "In cases of
non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry one must
do some tricks and “mimic” a spinpolarized calculation:". Si does have an
inversion symmetry but, to be on a safe side, I would do the trick.
~~ serial calculation ~~
Steps are described in
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under "#
fake spin-polarized calculation for optic" section immediately before calling
optic.
...
# fake spin-polarized calculation for optic
rm ${case}.vspup
ln -s ${case}.vsp ${case}.vspup
rm ${case}.vspdn
ln -s ${case}.vsp ${case}.vspdn
ln -s ${case}.vectorso ${case}.vectorsoup
...
It relies on the ${case} variable. Maybe it was not set up?
case=${PWD##*/}
Please check the variable and all symbolic links.
~~ parallel calculation ~~
Now when you run optic in parallel (-p) after
run_lapw ... -so -p
the same "ln ..." has to be done to all case.vectorso_XX files. To deal with
this, I have a bash script:
# fake spin-polarized calculation for optic
echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
rm ${case}.vspup
ln -s ${case}.vsp ${case}.vspup
echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
rm ${case}.vspdn
ln -s ${case}.vsp ${case}.vspdn
i="1" # init counter for parallel files
filevec=${case}.vectorso_${i} # name of vector file
while [ -f "$filevec" ] # while the vector file exists
do
echo "$filevec exist"
echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
ln -s $filevec ${case}.vectorsoup_${i}
i=$[$i+1] # increment the counter
filevec=${case}.vectorso_${i} # next vector file
done
You need to verify that alter running the script you have pbe.vectorsoup_XX
files in place.
I hope it will help
Oleg
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Ramazan KATIRCI
<ramazankati...@sivas.edu.tr>
Sent: Thursday, March 18, 2021 09:39
To: wien
Subject: Re: [Wien] about effective mass
I am sorry, the page is always not available. I do not know the reason but I
can not reach the links the from mail-archive.com web site
----- Original Message -----
From: "Rubel, Oleg" <rub...@mcmaster.ca>
To: "wien" <wien@zeus.theochem.tuwien.ac.at>
Sent: Thursday, March 18, 2021 3:41:17 PM
Subject: Re: [Wien] about effective mass
Please check the explanation here
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20845.html
It might be relebant to this case too.
Oleg
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Lyudmila Dobysheva
<lyuk...@mail.ru>
Sent: Thursday, March 18, 2021 06:51
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass
18.03.2021 07:51, Ramazan KATIRCI wrote:
upoptic.error file
'OPTIC' - can't open unit: 10
'OPTIC' - filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
'OPTIC' - status: OLD form: UNFORMATTED
You can see that there is no file Si.vectorsoup. It should be formed by
the program lapwso -up.
Search here why it is absent.
Best wishes
Lyudmila Dobysheva
------------------
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Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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