[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
----
    Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)
    Welcome to Rarelab BBS    (http://bbs.chem.pku.edu.cn)




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