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 Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier
