[Wien] file case.klist_band
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Mon May 19 22:44:53 CEST 2014
In the file inilpw.f (lapw1), case.klist* are read with
5100 FORMAT(A10,4I5,3F5.2,A3)
for the old format and
5101 FORMAT(A10,4I10,3F5.2,A3)
for the new format.
So, it means at least 5 digits are allowed.
On Mon, 19 May 2014, Parker, David S. wrote:
> Does anyone know if it is possible in the case.klist_band file to include
> k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point
> is divided of course by the overall number, for which 3 digits seems OK)?
> I am trying to plot an off-symmetry point feature and need to use a
> 3-digit k-point identifier. Thanks, David Parker
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