about kptopt variable

wuhuagumu · Post by **wuhuagumu** » Thu Jun 18, 2015 6:59 am

Hi, everyone,
I got a new question. I found when generating k points, the time reversal symmetry is turned on, how to switch it off so that the k points (non-symmetric) generated would not consist the (-k) elements.

I have already tried on kptopt to be 4 according to the instruction, but abinit report a bug:

--- !BUG
message: |
Not allowed value for kptopt: 4
src_file: m_bz_mesh.F90
src_line: 434

So I am quite confused how to generate uniform k points without time reversal symmetry

Hope to learn from u soon.
wuh