[Wien] about effective mass

[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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ramazan KATIRCI <ramazankatirci at 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" <rubelo at mcmaster.ca>
To: "wien" <wien at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Lyudmila Dobysheva <lyuka17 at mail.ru>
Sent: Thursday, March 18, 2021 06:51
To: wien at 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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