<DIV>Dear Wien Users,</DIV>
<DIV> </DIV>
<DIV>I do not have any experience with the spin-orbital calculation. In my materials which include heavy elements, such as 5d transition metal elements, spin-orbital interaction may play an important role. I do not need spin-polarized calcuation for these non-magnetic materials. Now I try to calculate the bandstructure for thest materials. but I am not clear on the procedure. I try to calculate using the following procedure. </DIV>
<DIV>For SCF run, I use " run_lapw -so -ec 0.0001"</DIV>
<DIV>Then to calculate the bandstructure, I run </DIV>
<DIV>"x lapw1 -so -band"</DIV>
<DIV>"x lapw2 -so -band -qtl"</DIV>
<DIV>"x spaghetti -so"</DIV>
<DIV> </DIV>
<DIV>But the calculated bandstructure is wrong. </DIV>
<DIV>Any comments on the procedure I decribe above? (I know very well on how to calculate the bandstructure without spin-orbital interaction)</DIV>
<DIV> </DIV>
<DIV>Yanming</DIV>
<DIV> </DIV><p><hr SIZE=1>
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