k point generation for hexagonal compounds

structure determination,...

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k point generation for hexagonal compounds

Postby 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
Elia
elia
 
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