performed BSE on top of the KS structure
Posted: Sun Dec 20, 2020 9:08 am
Dear all,
I have done a PBE+BSE calculation for treating a 2D system with a 0.16 eV gap. However, the excitonic peak has even a negative intensity as shown in the attachment.
Could anybody please give me some suggestions? Thank you very much!
Here is my input file
em1s # [R Xs] Static Inverse Dielectric Matrix
optics # [R OPT] Optics
bss # [R BSS] Bethe Salpeter Equation solver
rim_cut # [R RIM CUT] Coulomb potential
bse # [R BSE] Bethe Salpeter Equation.
bsk # [R BSK] Bethe Salpeter Equation kernel
NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "memory" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
X_all_q_CPU= "1 1 24 2" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_all_q_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra
#BS_CPU= "" # [PARALLEL] CPUs for each role
#BS_ROLEs= "" # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra
BS_nCPU_LinAlg_DIAGO= 4 # [PARALLEL] CPUs for Linear Algebra
RandQpts=2000000 # [RIM] Number of random q-points in the BZ
RandGvec= 1 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box Z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
0.00 | 0.00 | 36.00 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "retarded" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
BSENGexx= 50 Ry # [BSK] Exchange components
BSENGBlk= 12 Ry # [BSK] Screened interaction block size
#WehCpl # [BSK] eh interaction included also in coupling
WRbsWF
% BEnRange
0.00000 | 5.00000 | eV # [BSS] Energy range
%
% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
BEnSteps= 600 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
% BSEBands
36 | 39 | # [BSK] Bands range
%
% BndsRnXs
1 | 125 | # [Xs] Polarization function bands
%
NGsBlkXs= 12 Ry # [Xs] Response block size
% DmRngeXs
0.10000 | 0.10000 | eV # [Xs] Damping range
%
% LongDrXs
1.000000 | 0.000000 | 0.000000 | # [Xs] [cc] Electric Field
%
I have done a PBE+BSE calculation for treating a 2D system with a 0.16 eV gap. However, the excitonic peak has even a negative intensity as shown in the attachment.
Could anybody please give me some suggestions? Thank you very much!
Here is my input file
em1s # [R Xs] Static Inverse Dielectric Matrix
optics # [R OPT] Optics
bss # [R BSS] Bethe Salpeter Equation solver
rim_cut # [R RIM CUT] Coulomb potential
bse # [R BSE] Bethe Salpeter Equation.
bsk # [R BSK] Bethe Salpeter Equation kernel
NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "memory" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
X_all_q_CPU= "1 1 24 2" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_all_q_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra
#BS_CPU= "" # [PARALLEL] CPUs for each role
#BS_ROLEs= "" # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra
BS_nCPU_LinAlg_DIAGO= 4 # [PARALLEL] CPUs for Linear Algebra
RandQpts=2000000 # [RIM] Number of random q-points in the BZ
RandGvec= 1 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box Z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
0.00 | 0.00 | 36.00 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "retarded" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
BSENGexx= 50 Ry # [BSK] Exchange components
BSENGBlk= 12 Ry # [BSK] Screened interaction block size
#WehCpl # [BSK] eh interaction included also in coupling
WRbsWF
% BEnRange
0.00000 | 5.00000 | eV # [BSS] Energy range
%
% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
BEnSteps= 600 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
% BSEBands
36 | 39 | # [BSK] Bands range
%
% BndsRnXs
1 | 125 | # [Xs] Polarization function bands
%
NGsBlkXs= 12 Ry # [Xs] Response block size
% DmRngeXs
0.10000 | 0.10000 | eV # [Xs] Damping range
%
% LongDrXs
1.000000 | 0.000000 | 0.000000 | # [Xs] [cc] Electric Field
%