Search found 1 match
- Thu May 12, 2011 1:29 am
- Forum: Ground state
- Topic: Compute energy of ion Fe2+
- Replies: 1
- Views: 2311
Compute energy of ion Fe2+
Dear Abinit user, I want to compute the energy of ion Fe2+ using PAW got from PAW database of Abinit. However I can not converge the acell. This is my input #Definition of the unit cell ndtset 3 acell1 10 10 10 Angstrom acell2 15 15 15 Angstrom acell3 20 20 20 Angstrom # Definition of the atom types...