very large exciton energies
Posted: Mon May 17, 2021 9:57 am
Hello,
I'm trying to calculate the excitons of lead halide perovskites (SOC included). The obtained exciton energies (in the E_sorted file) are very large.
Could anyone please help me figure out the reason? Note that I can get correct IP optical properties.
My input for screening is
And the input for BSE is
Best,
Xiaoming
I'm trying to calculate the excitons of lead halide perovskites (SOC included). The obtained exciton energies (in the E_sorted file) are very large.
Code: Select all
# E [ev] Strength Index
#
307.061127 0.102267643E-7 1.00000000
307.146759 0.120031275E-2 2.00000000
308.733490 0.826210425E-7 3.00000000
308.939270 0.634469259E-7 4.00000000
309.439880 0.999999881 5.00000000
309.501373 0.698396389E-5 6.00000000
318.47223 0.68440735E-11 7.0000000
325.87103 0.28017224E-11 8.0000000
359.961334 0.230021135E-8 9.00000000
359.979126 0.885625173E-8 10.0000000
My input for screening is
Code: Select all
screen # [R] Inverse Dielectric Matrix
em1s # [R][Xs] Statically Screened Interaction
dipoles # [R] Oscillator strenghts (or dipoles)
DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles
X_Threads=0 # [OPENMP/X] Number of threads for response functions
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% QpntsRXd
1 | 5 | # [Xd] Transferred momenta
%
% BndsRnXs
1 | 600 | # [Xs] Polarization function bands
%
NGsBlkXs= 20 Ry # [Xs] Response block size
% LongDrXs
1.000000 | 1.000000 | 1.000000 | # [Xs] [cc] Electric Field
%
Code: Select all
optics # [R] Linear Response optical properties
bss # [R] BSE solver
bse # [R][BSE] Bethe Salpeter Equation.
dipoles # [R] Oscillator strenghts (or dipoles)
DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles
X_Threads=0 # [OPENMP/X] Number of threads for response functions
K_Threads=0 # [OPENMP/BSK] Number of threads for response functions
BSEmod= "resonant" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
BSENGexx= 30 Ry # [BSK] Exchange components
BSENGBlk= 5 Ry # [BSK] Screened interaction block size [if -1 uses all the G-vectors of W(q,G,Gp)]
#WehCpl # [BSK] eh interaction included also in coupling
WehDiag
BSEprop= "abs" # [BSS] abs/kerr/magn/dichr trace
% BSEQptR
1 | 1 | # [BSK] Transferred momenta range
%
% BSEBands
557 | 564 | # [BSK] Bands range
%
% BEnRange
0.00000 | 10.00000 | eV # [BSS] Energy range
%
% BDmRange
0.100000 | 0.100000 | eV # [BSS] Damping range
%
BEnSteps= 1001 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
Xiaoming