Dear Alain_Jacques
Thanks for your good advice.
It works.
I will try to test it and finish it .
Kind regards
Tiger
Search found 2 matches
- Fri Mar 11, 2011 8:08 am
- Forum: Link to other codes
- Topic: Zn PAW datasets
- Replies: 3
- Views: 4210
- Thu Mar 10, 2011 3:50 am
- Forum: Link to other codes
- Topic: Zn PAW datasets
- Replies: 3
- Views: 4210
Zn PAW datasets
hello Can you give me some advice about Zn pseudopotential generation? Zn: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4s2 as valence I have used different datasets . But the result is always not good. This is one of my input files: Zn 30 LDA-PW scalarrelativistic loggrid 2100 4 3 3 0 0 4 0 2 0 0 0 c c c v c c c 0...