I did a convergent trend of NGsBlkXp in self-energy calculations for graphene fluoride by fixing other parameters like BndsRnXp , GbndRange , FFTGvecs, and EXXRLvcs. I ploted relevant results of the energy gap versus NGsBlkXp, and found the whole trend is not monotonous . The result plot and relevant settings are attached. Would you please give me some further suggestions ?
input settings:
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rim_cut # [R RIM CUT] Coulomb interaction
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
FFTGvecs= 2599 RL # [FFT] Plane-waves
RandQpts= 300000 # [RIM] Number of random q-points in the BZ
RandGvec= 25 RL # [RIM] Coulomb interaction RS components
QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.000 | 0.000 | 0.000 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere
% CUTBox
0.00000 | 0.00000 | 10.00000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTCol_test # [CUT] Perform a cutoff test in R-space
EXXRLvcs= 2599 RL # [XX] Exchange RL components
% QpntsRXp
1 | 80 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 100 | # [Xp] Polarization function bands
%
NGsBlkXp= 615 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 100 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 2| 1| 16|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 2| 0.0|-1.0|
%
Haiping