I was making use of the Wavg method described in one of your recent papers  for some more efficient GW calculations in 2D systems.
On first sight everything is working fine, but after I increased the number of bands (BndsRnXp, GbndRnge) to converge my QP results I get NaN's in the QP database for every kpoint and every band. I could narrow down the error to be caused by a single NaN in the ndb.RIM_W database, see here the corresponding first few lines after dumping the database to text:
Code: Select all
RIM_W = NaNf, -0.0005769487, -0.0001289001, -5.003623e-05, -2.529687e-05, -1.479399e-05, -9.448796e-06, -6.396577e-06, -0.0001789454, -6.725168e-05, -3.238434e-05, -1.826945e-05, -1.137765e-05, -7.562438e-06, -5.262167e-06, -3.561303e-05, -2.06126e-05, -1.290349e-05, -8.56654e-06, -5.941106e-06, -1.349546e-05, -9.160479e-06, -6.425639e-06, -4.633982e-06, -6.602507e-06, -4.84217e-06, -3.678894e-06, 0.0001129744, 9.595103e-05, 4.535672e-05, 2.364617e-05, 1.377599e-05, 8.70959e-06, 5.833819e-06, 4.075021e-06, 5.504934e-05, 2.935193e-05, 1.685224e-05, 1.046192e-05, 6.898701e-06, 4.757858e-06, 3.395363e-06, 1.817919e-05, 1.159872e-05, 7.718514e-06, 5.334397e-06, 3.803356e-06, 8.031931e-06, 5.670818e-06, 4.091146e-06, 3.011618e-06, 4.195494e-06, 3.138716e-06, 2.419028e-06, 0.0001129751, 9.593033e-05, 4.535044e-05, 2.364704e-05, 1.377833e-05, 8.711026e-06, 5.833838e-06, 4.073988e-06, 5.504785e-05, 2.93511e-05, 1.685393e-05, 1.046362e-05, 6.899353e-06, 4.757353e-06, 3.394134e-06, 1.8179e-05, 1.159953e-05, 7.71926e-06, 5.334412e-06, 3.802672e-06, 8.031874e-06, 5.670897e-06, 4.090903e-06, 3.011015e-06, 4.195467e-06, 3.138519e-06, 2.419011e-06,
I also used differently dense k-grids and the issue persists. So it might be related to the bands, as this was the only thing I changed.
I will attach my report file and the input file I used.