[QE-users] GWL: wfc_gamma_real only for GAMMA

[Michal Krompiec]

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