[Wien] join_vectorfiles and fold2bloch mismatch

Marcus Ekholm marcus.ekholm at liu.se
Thu Sep 9 14:25:37 CEST 2021


Dear all,

I have an issue with fold2bloch and join_vectorfiles (Wien2k 21.1)

I have 4 vectorfiles after lapw1 -band. I can run fold2bloch on each file individually:

fold2Bloch -c case.vectorup_X 2:2:2

where X=1..4, and the sum of the processed k-points equals the number of k-points in the case.klist(_band) file.

However, if I try to join the vectorfiles with

x joinvec -up
or
x join_vectorfiles -up

the resulting case.vectorup file seems to include too few points (120 points out of 338).
Am I using joinvec in the wrong way?

Best regards,
Marcus





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