Conduction energy increases
Posted: Sun Apr 10, 2022 3:57 pm
In the fig. below the conduction energy increases with increase in the size of the dielectric matrix. The difference in the conduction energy is about 0.3 eV.
In the below input I included up to 100 bands to reach convergence.
If you think converging is achieved please let me know. I decided to go with EXXRLvcs=80 and NGsBlkXp=4.
In the below input I included up to 100 bands to reach convergence.
If you think converging is achieved please let me know. I decided to go with EXXRLvcs=80 and NGsBlkXp=4.
Code: Select all
[attachment=0]Screen Shot 2022-04-10 at 9.48.15 AM.png[/attachment]Code: Select all
#
# __ __ _ __ __ ____ U ___ u
# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/
# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | |
# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| |
# |_| /_/ \_\ |_| |_| |____/ \_)-\___/
# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\
# \_) (__) (__) (__) (./ \.) (__) (__) (__)
#
#
# Version 5.0.4 Revision 19595 Hash 896bffc02
# Branch is
# MPI+HDF5_IO Build
# http://www.yambo-code.org
#
HF_and_locXC # [R] Hartree-Fock
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R] GW approximation
em1d # [R][X] Dynamically Screened Interaction
EXXRLvcs= 60 Ry # [XX] Exchange RL components
VXCRLvcs= 26745 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 40 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 Ry # [Xp] Response block size
% LongDrXp
1.000000 | 1.000000 | 1.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
XTermKind= "none" # [X] X terminator ("none","BG" Bruneval-Gonze)
% GbndRnge
1 | 50 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|7|30|31|
%
~