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- Tue Jan 17, 2012 7:53 am
- Forum: Response calculations
- Topic: phonon spectrum for rhombohedral crystal
- Replies: 1
- Views: 2490
phonon spectrum for rhombohedral crystal
Dear all, I am trying to simulate Sb2Te3 phonon spectrum as described in tutorial rf2. As the calculations are quite time consuming for converged ecut, I used rhombohedral primary cell: #Definition of the unit cell #from previous cell optimization acell 1.6656138762E+01 1.6656138762E+01 1.6656138762...