[Wien] about effective mass
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Mar 18 15:10:20 CET 2021
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-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
> ------------------
> http://ftiudm.ru/content/view/25/103/lang,english/
> Institute of Physics and Technology,
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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