I've tried to run the self-consistent gw calculations, by using the "tests/wannier90/Input/t03.in" for Si as a guide but running it only the gw part.
In order to speed up the convergence study of gw corrections with respected to the number of self-consistent iterations, I tried reducing the "nkptgw" from 8 to 1
and used only "kptgw" at gamma point. The remaining part of the input were kept the same as the original run, excepting that the parts involving Wannier interface
were commented out. Please see the attached files: t03_gw_8kptgw.in and t03_gw_at_gamma.in, for details. The psp was 14si.pspnc.
However, I've found that the "E^GW_gap" for the gamma point in the 2nd iteration were different between the runs using nkptgw=8 and nkptgw=1, as given below.
*For the Run using nkptgw = 8, kptgw = 0 0 0 and others 7 kptgw's
GW iteration 1st 2nd
E^0_gap 2.521 3.312
E^GW_gap 3.328 3.428
DeltaE^GW_gap 0.807 0.116
*For the Run using nkptgw = 1, kptgw = 0 0 0 only
GW iteration 1st 2nd
E^0_gap 2.521 3.312
E^GW_gap 3.328 3.120
DeltaE^GW_gap 0.807 -0.192
Is the above result a common thing for self-consistent gw calcuations? Or is there something wrong?
I cannot figure out what might cause the difference in the E^GW_gap.
Looking forward to your replies,
Kind regards,
Thanusit
t03_gw_8kptgw.in- (3.94 KiB) Downloaded 389 times
- t03_gw_at_gamma.in
- (3.99 KiB) Downloaded 238 times
