Almost everything is wrong. We have described this in detail only a few
weeks before. You must search the mailing list.
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up -p
This would "double count" the orbital potential. In spin-orbit
calculations -orb switch MUST be added ONLY in the lapwso step.
cp case.outputso_1 case.outputso_1...> case.output1
I don't know which kind of parallel calculation you did. But when it is
k-parallel, you need to concatenate ALL outputsoup_* files into a single
file:
Do a ls -rtals after the lapwso step. What are the names of the files
that have been created. Of course, ALL outputso_* files must be taken.
cat case.outputso_1 case.outputso_2 ... > case.output1
x lapw2 -so -fermi -p
This is missing a -up -so switch. How should lapw2 know that you
are doing spin-polarized and with spin-orbit otherwise ??
But then I am getting an error
Error in LAPW2
'LAPW2' - can't open unit: 18
'LAPW2' - filename: case.vsp
'LAPW2' - status: old form: formatted
I have a doubt on the steps that I have performed. Please suggest me
what mistake I have done.
Sincerely,
Anup Pradhan Sakhya
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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