[Wien] Band structure calculations with spin-orbit coupling
naivebamboo Huang
naivebamboo at hotmail.com
Thu Oct 19 03:56:48 CEST 2006
Dear Wien2K users,
I am trying to calculate the band structure of Bi2Te3 with spin-orbit
coupling. But I
failed and an error "bad header" appeared. The task stopped during doing
lapw1
calculation. Sometimes a message "spin polarization is not specified"
appeared. But when I chose
the option "spin polarization", it didn't work yet. I am not sure if I
should
choose the option "spin polarization". I tried the band structure
calculation for CoSb3
without spin-orbit coupling before, and no problem was found.
Could anyone give me some suggestion? Your help would be greatly
appreciated.
Thanks very much
Baoling
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