[Wien] error in x wplot -wf

[Peter Blaha]

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.

print A  and  all(abs( matmul(A, transpose(A)) - Id(size(A,1)) )


Am 29.04.2024 um 05:14 schrieb 夏宇阳:
> 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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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