k point generation for hexagonal compounds

structure determination,...

Moderators: jzwanzig, jolafc

Post Reply
Posts: 9
Joined: Thu Jun 14, 2018 8:42 pm

k point generation for hexagonal compounds

Post by elia » Thu Aug 23, 2018 8:20 pm

Dear Abinit users,

I have read Pr. Verstraete's notes about k-point generation in ABINIT (Wed Oct 21, 2009). But, I want to do the convergence study on k-point grids for hexagonal systems similar to what ABINIT does for crystalline silicon. For hexagonal lattices, ABINIT says that one can use nshiftk=1 and shiftk 0.0 0.0 0.5. But, I don’t know how should I choose the ngkpt values (The final k-point grids must contain the gamma symmetry point for future calculations such as energy band gap in GW approximation, phonon frequency, ... )?
Please help.
Best regards

Post Reply