[Wien] definitions for p-orbitals

Ilya Elfimov elfimov at physics.ubc.ca
Wed Jul 4 00:15:30 CEST 2007


Dear Prof. Blaha,

I was wondering if the definitions of p-orbitals used in the  
subroutine XSPLT
is the same as in P3SPLT. I need to calculate p-DOS matrix and it  
seems to me that
in order to be consistent with P3SPLT I have to rotate it by 45  
degrees around local z-axis.
Is this correct?

Thanks,
Ilya


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