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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