[Wien] Band Structer
Jiang Jun
czjiangjun at hpsv.pku.edu.cn
Wed Jul 20 01:14:49 CEST 2005
Dear all:
When I have to deal with a BandStructer calculation that spin orbital
coupling must be considered,then how can I got the correct BandStructer?
I have finished the SCF successfully,and I follow the usersguide run
x lapw1 -band -up/dn
Is there any other opertion is needed for the spin orbital coupling?As we
all know from the SCF with the spin orbital coupling,
x lapw1 -up
x lapw1 -dn
x lapwso -up -orb
x lapw2 -c -up -so
x lapw2 -c -dn -so
x lapwdm -up -so -c
here x lapwso -up -orb is run just take the spin orbital coupling into
consider.Then should I run
x lapwso -up -p
between
x lapw1 -band -up/dn and x spaghetti -up/dn?
By the way,another question,how could I get more detail information about the
top of valence band and the bottom of the condution band.In other words,where
I could find the exact wave functions of both bands or all the component
percent that the atoms in the unit cell contribte to the two bands.
Thank you very much!
Regards
Jun Jiang
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