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 <[email protected]> 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 > _______________________________________________ > Wannier mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/wannier _______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
