Hi,
When the HF/hybrid calculation starts, a vector file (if present)
generated from a previous calculation will be used. If it was
generated with another k-mesh, then the HF/hybrid calculation will
crash. In such a case, the solution is to delete this vector file with
clean_lapw before run_lapw
1. When I run the command init_hf_lapw, Should I put same number of k-points in
fbz which I used during init_lapw?
This is not required. However, if a GGA calculation is done before
init_hf_lapw (during which the chosen k-mesh may be another one),
then you have to execute clean_lapw in order to
Sir,
As we know that hf potential is too much expansive in comparison of LDA and
GGA, so I want to know the following:
1. When I run the command init_hf_lapw, Should I put same number of
k-points in fbz which I used during init_lapw?
2. Can I calculate band gap of semiconducting compounds using red
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