Am 14.11.2023 um 14:24 schrieb pluto via Wien:
Dear Prof. Blaha,
Reducing the energy window in case.inso seems to work, but there are
some minor issues. I would like to clarify them.
Normally I run the sequence:
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x qtl -up -p -band -s
Dear Prof. Blaha,
Reducing the energy window in case.inso seems to work, but there are
some minor issues. I would like to clarify them.
Normally I run the sequence:
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x qtl -up -p -band -so
x qtl -dn -p -band -so
When I limit the range
For your problem, you just need to reduce the Energy window in case.inso
when you do the fine k-mesh (no scf with this k-mesh).
Make sure, your emin does not cut bands, but falls in a "gap".
Usually, all k-points take the same time (within 10 % or so).
It looks more as if one node is (temporarel
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