[Wien] Electron density differences
MoonfalL
miracle.fei at gmail.com
Wed Jun 28 16:13:00 CEST 2006
How to get the Electron density differences from Wien2K.
For example, GaN with hexagonal structure,
*.in5 file:
0 0 0 4
4 8 0 4
0 0 8 4
6 6 6
100 100
DIFF SUB
ANG VAL NODEBUG
ORTHO
But I get the electron density difference all be plus; I think I should
subtract the total electron densities of the N and Ga atoms from the bulk,
but how can I do; It is something wrong with my input?
Thanks!!
Guan Pengfei
Tsinghua Universetiry
Department od Physics
Beijing China
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