BSE Bands

[Zafer Kandemir]

Dear Developers,

I am trying to run BSE calculation, but I am getting this error:

Code: Select all

[ERROR]EMPTY WF index @ b18 k9 spin1 ID0

I chose QPkrange: (1|169|13|16) between 13 and 16 bands in GW calculation. I did the BSE calculation using the GW correction file (ndb.QP_merged_1_gw_real_axis).

For BSE calculation; in report file:

Code: Select all

  [K+QP] Filled Bands                               :  15
  [K+QP] Metallic Bands                             :  16  18
  [K+QP] Empty Bands                                :  19  600
  

Can I calculate BSE between 13 and 19 bands by using GW correction file? Or should I recalculate the GW calculation for bands 13|19?

Best regards.

Zafer Kandemir

[Daniele Varsano]

Dear Zafer,

not having calculated QP corrections for empty bands can be source of inaccuracy, but it is not related to the error message.
There should be another problem in your input file.

Best,
Daniele

[Zafer Kandemir]

Dear Daniele,

Thank you for your reply. I attached the input, report files, and log file for one CPU.

Best regards.

Zafer Kandemir

[Daniele Varsano]

Dear Zafer,
this happens because your band range in the BSE is too low. At least one empty band need to be included in the BSE Hamiltonian.

Best,
Daniele

[Zafer Kandemir]

Dear Daniele,

Yes, I added one empty band. The band range of the new BSE calculation is from 13 to 19.
Should I recalculate the GW calculation for bands 13|19?

Best regards.

Zafer Kandemir

[Daniele Varsano]

Dear Zafer,

I would say yes, as filled, metallic, empty bands can have different corrections.
Otherwise, what the code does is to interpolate the corrections for the missing bands from the calculated ones and as you did not calculate any empty bands it can be a source of error.

Best,
Daniele