[DFTB-Plus-User] vary the number of valence electrons per atom

[Bálint Aradi]

Hi Xiaobao,

If you want to simulate a sort of doping in your system by changing the
number of valence electrons of the constituting atoms (also called the
virtual crystal approach), you can change the number of electrons in the
second line of the homo-nuclear Slater-Koster files. Description of the
SK-files can be found at

http://www.dftb.org/parameters/introduction/

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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