Dear Wien2k users, I am trying to calculate Band Structure for an Orthorhombic Crystal structure (# of space group: 62, Pnma). Because Wien2k/SRC_templates/klist provides for 4 klist files ( fcc, bcc, hcp, and simple cubic), I have tried to get K-meshes of Brillouin zone from “XCRYSDEN” software. But, it is not possible to make “xcrysden.klist” from XCRYSDEN (1.6 version) for Wien2k.
Maybe, XCRYSDEN (1.6 version) does not provide the function of “Save K-Path” for Wien2k. Please, let me know how to generate a klist file for the Orthorhombic P structure. In advance, I appreciate your interest in my question. Sincerely, Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows
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