[Wien] questions about DOS and band structure calculation with SO
r92222021 at ntu.edu.tw
r92222021 at ntu.edu.tw
Mon May 16 14:17:24 CEST 2005
Dear all:
I can't get the correct results about DOS with spin-orbit
calculation, since the DOS of spin-up is entirely different from
spin-down. But in principle these two should be the same.
My steps are below:
x lapw2 -qtl -up -so,
x tetra -up -so.
And in band structure calculation with spin-orbit calculation, i also
met some problem."
My steps are below:
x lapw1 -band -c -up,
x lapw1 -band -c -up,
x lapwso -up,
x irrep -up -so
x lapw2 -band -qtl -c -up -so,
x spaghetti -up -so,
in this step i got an error message "OPEN FAILED"
What's wrong with my calculations?
Thank you very much and best regard !
Arthur Wu
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