Dear prof. Blaha,
Thank you for your reply. “Case” is not a real name. I wrote “case” to avoid
writing a long name.
The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files
is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not
correct?!
Anyway, I
What version of WIEN2k are you using?
In the Linux terminal, try entering the command:
parabolfit_lapw -h
If the WIEN2k version you are using has the old buggy script, it should
return:
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ]
If it is using the new WIEN2k 21.1
Dear Gavin,
Thanks for your reply. I am using WIEN2k 21.1.
The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates
case.ene and case.latparam.
Unfortunately, I have faced another error:
opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated
Enter dimension
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