What WIEN2k version? If you're using a version older than WIEN2k 23.2,
MAT_TOL could be set as 1e-10_DPk. It may need relaxed to 1e-8_DPk or
1e-6_DPk. Refer to [1].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html
On 4/28/2024 9:14 PM, 夏宇阳 wrote:
Dear all,
When i use 'x wplot -wf 1' in wien2wannier, an error came out:
Local rotation matrix not orthogonal
i use the template, case.inwplot. what should i edit it?
Looking for your reply.
With regards!
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