[Wannier] Mismatch in kpt_latt vs. Non-symmetric k-point neighbour

[Vahid Askarpour]

After some digging into the code, I managed to get the DOS using the kpoints between -0.5 and 0.5 and increasing kmesh_tol by a factor of 10.

The k-grid from kmesh.pl will not work because the order of the kpoints from kmesh.pl  will not match the one from OUTCAR (or .chk).

Cheers,
Vahid

> On Feb 9, 2023, at 10:15 AM, Vahid Askarpour <vh261281 at dal.ca> wrote:
> 
> Dear Wannier Community,
> 
> I am using VASP +HSE to generate the input files for a DOS calculation with postw90.x The structure is trigonal Ca2N. The procedure works for a 4x4x4 K-grid and I get the DOS. For a 6x6x6 grid, I can successfully generate the input files (.chk, .amn, .mmn, .eig) for postw90.x but when I run postw90.x, I get the following errors:
> 
> "Mismatch in kpt_latt" if I generate the kpoints in .win file with kmesh.pl. Here the kpoints are between 0 and 1.
> 
> "Non-symmetric k-point neighbour" if I use the 216 kpoints in the OUTCAR. This set of kpoints is Gamma centred and includes both positive and negative values between -0.5 and 0.5.
> 
> Is there a way around these errors?
> 
> Thanks,
> Vahid
> 
> Vahid Askarpour
> Physics Department
> Dalhousie University, Halifax, NS
> CANADA
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