Check your struct file if the local rotation matrices are properly
defined (and orthogonal).
It could also be, that the test in SRC_wplot/modules_rc.F:
all(abs( matmul(A, transpose(A)) - Id(size(A,1)) ) < MAT_TOL
is too fine and a larger value of MAT_TOL should be set in this file.
No, i use the latest version,WIEN2k 23.2.
- 原始邮件 -
发件人: "Gavin Abo"
收件人: "wien"
发送时间: 星期一, 2024年 4 月 29日 下午 2:23:25
主题: Re: [Wien] error in x wplot -wf
What WIEN2k version? If you're using a version older than WIEN2k 23.2,
MAT_TOL could be set as 1e-10_DPk. It ma
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,
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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