GW run error

[WangFuyou]

Dear yambo developers
When I was doing the GW calculation, the following error appeared in the output file：
[ERROR] STOP signal received while in[07.01] G0W0 (W PPA)

[ERROR] Reading File ./Full//ndb.pp_fragment_1; Variable X_Q_1; NetCDF: Start+count exceeds dimension bound

I want to know what caused such a mistake. And how I should change it.I uploaded my gw input file ,output file and submit script.

yours,
WangFuyou

[Daniele Varsano]

Dear WangFuyou,

it seems there is a problem in reading databases calculated in a previous run.
I suggest you to delete all the ./Full//ndb.pp* files and relaunch the calculation.

Please pay attention to the units:
NGsBlkXp= 5 RY
I do not know if it can cause problem, I suggest you to set 5 Ry.
Next, unrelated to your problem, you set:

Code: Select all

%QPkrange                        # [GW] QP generalized Kpoint/Band indices
1|10|1|56|
%

These are 560 QP calculations and this make the calculation computationally very intensive. Are you sure that you need QP corrections for deep states,
usually one is interested in few bands across the gap, so something like:

Code: Select all

%QPkrange                        # [GW] QP generalized Kpoint/Band indices
1|10|40|44|
%

or maybe you want to calculate more, but I would not include very deep states.

Best,
Daniele

[WangFuyou]

Dear Daniele,
Thank you very much for your reply.
The reason I chose so many bands is because I heard that I might need all of them when calculating BSE. May the selection of a few important energy bands in GW not affect the BSE calculation?

yours,
WangFuyou