On 06/13/2013 09:42 AM, Fecher, Gerhard wrote:
Recently I was playing with BerryPI and realizd that not all Versions work
together straight forward.
The latest BerryPI Version was not working together with wien2wannier 0.96 and
Wien2k_12
one thing was that one of the routines was looking for case.klist_w90 ut berry
PI creates only case.klist.
This can be solved by copying the files or by changing the wien2wannier 0.96
script back to use case.klist.
Just a brief comment on "klist_w90" (unfortunately I know nothing
whatsoever about BerryPI): The different "klists" "kgens" and
"outputkgens" that wien2wannier tries to maintain can be confusing. In
particular, I understand "klist_w90" as a backup of the k-mesh that was
used for the projection; the "case.klist" may be changed later on if you
do a Hamiltonian interpolation / woptic calculation / Wien-SCF / ...
Elias
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