Search found 1 match
- Tue Sep 28, 2010 11:20 pm
- Forum: Ground state
- Topic: relaxation and natfix
- Replies: 1
- Views: 2623
relaxation and natfix
Helle, I am new to abinit. I am doing ion relaxation for a slab containing 48 Si, 35 C, 26 O and 9 H atoms. I need to fix some of them (like 20 of Si and 18 of C and 9H). I don't know how I should use the 'natfix' variable. It means that I don't know how to specify the fixed atoms in the code. I wou...