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Errors in BSE calculation at finite temperature
Posted: Tue May 18, 2021 2:37 am
by jasonhan0710
Dear All,
I have tried to get the finite temperature effects in optical absorption properties with Yambo. I did the scf, nscf, phonon, dvscf and GW calculation step by step as the tutorial said (
http://www.yambo-code.org/wiki/index.ph ... n_Coupling). However, when it comes to the BSE calculation, it reported an error as
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[01] Dipoles
============
[WARNING] DIPOLES database not correct or missing
[ERROR] STOP signal received while in[01] Dipoles
[ERROR]Impossible to define an appropriate parallel structure
The dipoles information should be given in GW calculation if I did a normal GW calculation. However, in finite temperature GW (yambo_ph) calculation, Yambo did not provide such information even though I add the
Code: Select all
dipoles # [R] Oscillator strenghts (or dipoles)
in yambo_ph input file.
Would you please help me solve the problem?
Best regards,
Jason
Re: Errors in BSE calculation at finite temperature
Posted: Wed May 19, 2021 5:12 pm
by claudio
Dear Jason
may you put in the forum the GW and BSE input you used, I will check them,
and in case I will try to reproduce the error
best
Claudio
Re: Errors in BSE calculation at finite temperature
Posted: Wed May 26, 2021 1:58 am
by jasonhan0710
Dear Claudio,
Thank you for your reply.
Here is the GW input file (yambo_ph)
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dyson # [R] Dyson Equation solver
gw0 # [R] GW approximation
el_ph_corr # [R] Electron-Phonon Correlation
dipoles # [R] Oscillator strenghts (or dipoles)
Nelectro= 8.000000 # Electrons number
ElecTemp= 300.0000 Kn # Electronic Temperature
BoseTemp= 300.0000 Kn # Bosonic Temperature
OccTresh= 0.100000E-4 # Occupation treshold (metallic bands)
MEM_tresh= 51200 Kb # [MEMORY] Treshold on traced memory allocations/deallocations
SE_Threads=4 # [OPENMP/GW] Number of threads for self-energy
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
% GphBRnge
1 | 12 | # [ELPH] G[W] bands range
%
% ElPhModes
1 | 6 | # [ELPH] Phonon modes included
%
GDamping= 0.100000 eV # [GW] G[W] damping
RandQpts=0 # [RIM] Number of random q-points in the BZ
#WRgFsq # [ELPH] Dump on file gFsq coefficients
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|8|1|12|
%
Here I added
Code: Select all
dipoles # [R] Oscillator strenghts (or dipoles)
manually. But it seems that Yambo_ph did not calculate the dipoles.
And the BSE input file
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optics # [R] Linear Response optical properties
bss # [R] BSE solver
bse # [R][BSE] Bethe Salpeter Equation.
dipoles # [R] Oscillator strenghts (or dipoles)
X_Threads=4 # [OPENMP/X] Number of threads for response functions
DIP_Threads=4 # [OPENMP/X] Number of threads for dipoles
K_Threads=4 # [OPENMP/BSK] Number of threads for response functions
BSEmod= "coupling" # [BSE] resonant/retarded/coupling
BSKmod= "HARTREE" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
BSENGexx= 9257 RL # [BSK] Exchange components
KfnQPdb= "E W < ./GW.ndb.QP" # [EXTQP BSK BSS] Database action
KfnQP_INTERP_NN= 1 # [EXTQP BSK BSS] Interpolation neighbours (NN mode)
KfnQP_INTERP_shells= 20.00000 # [EXTQP BSK BSS] Interpolation shells (BOLTZ mode)
KfnQP_DbGd_INTERP_mode= "NN" # [EXTQP BSK BSS] Interpolation DbGd mode
% KfnQP_E
0.500000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim
%
KfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP BSK BSS] Z factor (c/v)
KfnQP_Wv_E= 0.000000 eV # [EXTQP BSK BSS] W Energy reference (valence)
% KfnQP_Wv
0.000000 | 0.000000 | 0.000000 | # [EXTQP BSK BSS] W parameters (valence) eV| 1|eV^-1
%
KfnQP_Wv_dos= 0.000000 eV # [EXTQP BSK BSS] W dos pre-factor (valence)
KfnQP_Wc_E= 0.000000 eV # [EXTQP BSK BSS] W Energy reference (conduction)
% KfnQP_Wc
0.000000 | 0.000000 | 0.000000 | # [EXTQP BSK BSS] W parameters (conduction) eV| 1 |eV^-1
%
KfnQP_Wc_dos= 0.000000 eV # [EXTQP BSK BSS] W dos pre-factor (conduction)
BSEprop= "abs" # [BSS] abs/kerr/magn/dichr trace
% BSEQptR
1 | 1 | # [BSK] Transferred momenta range
%
% BSEBands
1 | 12 | # [BSK] Bands range
%
% BEnRange
0.00000 | 20.00000 | eV # [BSS] Energy range
%
% BDmRange
0.0100000 | 0.0100000 | eV # [BSS] Damping range
%
BEnSteps= 800 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
#WRbsWF # [BSS] Write to disk excitonic the WFs
Thank you!
Best,
Jason