Yambo Community Forum

Dear all:
How many the empty bands in pwscf input file should I have? If my unitcell include one B and one N atom, how many the empty bands they have?Or, this can only be decided through convergence test??
Thanks!

Dear Sdwang,
as you presume, convergence tests are always needed. Moreover it strongly depend on the
quantity you want to calculate: GW corrections, absorption, etc...
As a suggestion, try to calculate a big number of empty bands, in order to make convergences tests,
adding bands with yambo input.

Cheers,

Daniele

Daniele Varsano wrote:Dear Sdwang,
as you presume, convergence tests are always needed. Moreover it strongly depend on the
quantity you want to calculate: GW corrections, absorption, etc...
As a suggestion, try to calculate a big number of empty bands, in order to make convergences tests,
adding bands with yambo input.

Cheers,

Daniele

Do you mean adding the upper bands in BndsRnXp ?

sdwang wrote: Do you mean adding the upper bands in BndsRnXp ?

Yes, for example. That's the field the defines the bands range for the plasmon-pole response function. There are other variables in the inputs of Yambo related to the band range in e.g. the GW self-energy, the statically screened interaction, and so on. You should perform a PW run with enough bands to make possible to perform convergence tests.

Andrea