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 <[email protected]> on behalf of Ramazan KATIRCI <[email protected]> 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" <[email protected]> To: "wien" <[email protected]> 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/[email protected]/msg20845.html It might be relebant to this case too. Oleg ________________________________________ From: Wien <[email protected]> on behalf of Lyudmila Dobysheva <[email protected]> Sent: Thursday, March 18, 2021 06:51 To: [email protected] 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, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: [email protected] (office), [email protected] (home) _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
