parse_qps.sh script
Posted: Fri Apr 29, 2022 3:18 am
Dear Developers,
I am doing convergence tests to calculate the GW band structure. As a first step, I calculate the convergences related to BndsRnXp and NGsBlkXp, as presented in hBN tutorial. Now, I need to collect the quasiparticle energies. For this purpose, I use 'parse_qps.sh' script given in the tutorial
http://www.yambo-code.org/wiki/index.ph ... sh_scripts
In order to use this script we need to do some changes. In the tutorial input file,
%QPkrange # [GW] QP generalized Kpoint/Band indices
7| 7| 8| 9|
but in my case,
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 44| 2| 12|
Using this parameter, how could I change the 'parse_qps.sh' script in order to use it in my case?
Note: the last occupied (5) and first unoccupied (6) bands
best,
Lamia
I am doing convergence tests to calculate the GW band structure. As a first step, I calculate the convergences related to BndsRnXp and NGsBlkXp, as presented in hBN tutorial. Now, I need to collect the quasiparticle energies. For this purpose, I use 'parse_qps.sh' script given in the tutorial
http://www.yambo-code.org/wiki/index.ph ... sh_scripts
In order to use this script we need to do some changes. In the tutorial input file,
%QPkrange # [GW] QP generalized Kpoint/Band indices
7| 7| 8| 9|
but in my case,
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 44| 2| 12|
Using this parameter, how could I change the 'parse_qps.sh' script in order to use it in my case?
Note: the last occupied (5) and first unoccupied (6) bands
best,
Lamia