Dear yohsi,
I also have the same situation. I tried Li in bcc and fcc structure, setting NGX(Y,Z) up to 500 (crazy? I know). It just wouldn't change a bit. The total charge is always correct, but the number of electrons of individual atoms are never correct. You have bcc case. In fcc case, I have ...
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- Tue Jun 01, 2010 5:26 pm
- Forum: Bader
- Topic: Charge on Li atoms in metallic Li
- Replies: 2
- Views: 45278