thank you Julia
I thought that rprim is not only multiplied by acel but also angst to produce the real size of cell.
Search found 2 matches
- Mon Dec 09, 2013 10:12 am
- Forum: Ground state
- Topic: rprim 1 acel 1 produce NaN ?
- Replies: 2
- Views: 2846
- Fri Dec 06, 2013 9:40 am
- Forum: Ground state
- Topic: rprim 1 acel 1 produce NaN ?
- Replies: 2
- Views: 2846
rprim 1 acel 1 produce NaN ?
Dear All, I want to calculate silicene (graphene like silicon). I used xangst and conventional cell, thus, I used acell : 3*1 and rprim is 100,010, 001 . many "NaN" appear including total energy. Hopefully someone can show me source of the problem. thank you very much in advance. Here is m...