Problem in understanding GW+BSE corrected optical response

[haseebphysics1]

Dear Daniele, thanks for the quick response!

Yes, there are 72 k-points but there are 360 occupied states,

Code: Select all

[X]States summary         : Full        Metallic    Empty
                                 0001-0320               0321-0740

and I included the BSEBands as follows.

% BSEBands
290 | 440 | # [BSK] Bands range
%

So, should not be there 71 VB and 80 CBs. And hence dimension should be 72 x 71 x 80 ??

Regards,

[Daniele Varsano]

From what you posted I can see 320 occupied states.

Daniele

[haseebphysics1]

Dear Daniele,

An you are including 31 valence and 120 conduction bands.

So, how you got these numbers from? I have not provided these settings in the input!

Regards,

[Daniele Varsano]

You provided in the input:

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% BSEBands
 |   290 |  440 |                 # [BSK] Bands range
 %

which means to include valence bands from 290 to 320 (31 valence bands) and conduction bands from 321 to 440 (120 conduction bands).

Best,
Daniele

[haseebphysics1]

Oh, sorry, that question was not worth posting! I was mixing it with another system where it was 360 VBs! In my mind, I was stucked at 360 and calculating w.r.t to 360 filled states!

Sorry about this!


Thanks,