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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Wien mailing list
On 08/01/2016 12:34 PM, Ravi Kashikar wrote:
> Hi Elias
>
> Now I Have tried with w90chk2chk.x utility, its creating case.chk.fmt.
> error is repeating. After x Wannier90 execution. I used *w90chk2chk.x*,
> then *write_inwplot* and *x wplot -wf 1*. which is printing the error, as
w90chk2chk.x
Dear Ravi,
I am copying the Wien2k mailing list for the potential benefit of other
users.
On 07/20/2016 12:52 PM, Ravi Kashikar wrote:
> forrtl: severe (67): input statement requires too much data, unit 32,
> file /home/cmtcl/WIEN2k_cal/NiO/NiO4/nio/nio.chk
>
> Image PC
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