how to calculates the bse on the top GW calculation

[zaabar foudil]

Dear Daniele
How to calculate the bse on the top of the GW calculation ( for mose2 monolayer ). Not that I used the following command line for GWA
../yambo -g n -p p -k hartree -r
after seeing the hbn tutorial. I used the following command line for bse input :
../bin/yambo -o b -p p -k sex -y d -b -r -V all
is it the correct option !
You will find here the GW and bse input files
my best regards
foudil zaabar
university of bejaia
Algeria

[Daniele Varsano]

Dear Foudil,

Please note that if you have already the screening in a previous GW calculations using the plasmon pole approximation, you can use it also for the BSE:

yambo -o b -p p -k sex -y d -b -r -V all

This is done correctly by using the -p p option, so no need to calculate also the stating screening (-b) as you already have that information in the ndb.pp databases.

The QP energy are correctly taken into account by this variable:

Code: Select all

KfnQPdb= "E < SAVE/db.QP"              # [EXTQP BSK BSS] Database 

Best,
Daniele

[zaabar foudil]

Dear Daniele
I thank you for the quick answer,
I ran the previous calculation (bse) with the following command line ./yambo -o b -k sex -y d -p p -r -V qp
in the case of the GW I corrected 12 bands, 6 occupied and 6 other unoccupied as follows:
% QPkrange # [GW] QP generalized Kpoint / Band indices
1 | 61 | 41 | 52 |
can I use more than 12 corrected bands for constructing the bse matrix !
% BSEBands
41 | 52 | # [BSK] Bands range

my best regards
foudil zaabar
university of bejaia
Algeria

[Daniele Varsano]

Dear foudil,

yes you can. Yambo will interpolate the missing QP energies using the values you calculated.
In the report file you will see the results of the interpolation. You will have also an output file contaning the
result of the fit.

Best,
Daniele