From ytningopt at outlook.com Wed Mar 18 10:54:18 2026 From: ytningopt at outlook.com (=?ks_c_5601-1987?B?PyDkutK4?=) Date: Wed, 18 Mar 2026 09:54:18 +0000 Subject: [Wannier] Subject: Question about handling band crossing in Wannier90 for MoS2 Message-ID: Dear Wannier90 developers, I am using Wannier90 (with VASP) to generate MLWFs for monolayer MoS?. I think the output files are good results. However, after extracting the U matrices and overlaps between neighboring k-points, I find that in regions with band crossings/entanglement, the overlap magnitude drops significantly (from ~1 to <0.2), and the dipole matrix elements (computed by rotating VASP dipole matrices with U) exhibit unphysical jumps (e.g., 0.1 ? 0.55 Bohr) at adjacent k-points. The phase after unwrapping remains smooth, suggesting the issue is related to the Wannier gauge discontinuity at crossings. Could you please advise if there are specific strategies, parameters, or tutorials in Wannier90 to handle such band crossing situations more robustly? Any guidance on achieving a smoother Wannier gauge across k-points would be greatly appreciated. I can provide input files and figures if needed. Thank you for your time Best regards, Yatian Ning -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: test.rar Type: application/octet-stream Size: 1376828 bytes Desc: test.rar URL: