Hello,
I'm trying to run a GWL calculation on a small (8-atom) cell of a
semiconductor, with 10x10x10 k-point sampling. Following the tutorial
(and example05), I ran the pw.x scf calculation, then head.x, then a
gamma-only nscf calculation, then pw4gww.x.
When running pw4gww.x, I'm getting this error:
highest occupied, lowest unoccupied level (ev): 26.4633 29.3232
MAX_NGM: 6979 55515
BG1 1.00000000000003 0.000000000000000E+000 0.000000000000000E+000
BG2 0.000000000000000E+000 1.00000000000003 0.000000000000000E+000
BG3 0.000000000000000E+000 0.000000000000000E+000 1.00000000000003
V(G=0) = 0.594381373677151
wfc_gamma_real only for GAMMA
It seems that gamma_only flag is set to .false. even though I have
actually ran a gamma-only nscf calculation, and I can see the
wavefunction file from it in the main calculation directory. I would
be grateful for any advice.
Best regards,
Michal Krompiec
Merck KGaA
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