[Wien] band strucuture for spin polarized case with spin-orbital coupling
stargmoon
stargmoon at yahoo.com
Thu Nov 27 16:23:20 CET 2003
Dear Wien2k user,
Have you ever used Wien2k to calculate the band structure for spin polarized case with spin-orbital coupling?
I did it by following procedure:
x lapw1 -up
x lapw1 -dn
x lapwso -up
x lapw2 -c -so -qtl -up
x lapw2 -c -so -qtl -dn
x spaghetti -up -so
x spaghetti -dn -so
Now the problem is, after lapwso, the eigenvalues are stored in file "case.outputso", because of spin-orbital coupling, we can't distinguish up and down spin. How can I get the band structure for up and down spin ( or majority and minority spin)?
By the way, when I tried to run "x spaghetti -up/dn -so", the case.outputsoup/dn file is required.
How can I do such band structure calculations? Thanks in advance.
Best,
Stargmoon
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