thanks Igor
right now I am using nsym = 1 and individually fits the value of spin.
regards
Search found 2 matches
- Thu Oct 20, 2016 8:28 pm
- Forum: Ground state
- Topic: doping changes the space group symmetry [SOLVED]
- Replies: 3
- Views: 5570
- Mon Oct 17, 2016 1:28 pm
- Forum: Ground state
- Topic: doping changes the space group symmetry [SOLVED]
- Replies: 3
- Views: 5570
doping changes the space group symmetry [SOLVED]
doping changes the symmetry of space group #161 to #146 When I make a calculation convergence of energy with a structure R3c # 161, the structure is maintained and does not affect to my calculations, but when add a doping whatever it is, the space group automatically switches to SPGROUP = 143 P3 (= ...