Errors in BSE calculation at finite temperature

[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

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dipoles                          # [R] Oscillator strenghts (or dipoles)

in yambo_ph input file.

Would you please help me solve the problem?

Best regards,
Jason

[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

[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

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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