BSE missing files with abs and eel spectrum and restart file

[malwi]

Dear Yambo Team,

In our Yambo installation (on Prometheus, Cyfronet, Cracow), the calculations with BSE for small k-mesh in nscf step (2 2 2 and 3 3 3) finish technically correctly.
When I use mesh 4 4 4 in nscf step, BSE seems to do the calculations (correct output file), but 2 files with the spectra are missing.
The restart file in BSE-o subdirectory is also missing. Slurm system does not say anything about the wall-time (output on time) or memory issues.
The same error occurs with the 4.5 version, in our installation.
Have you ever met such problem?

Best regards,
Malgorzata Wierzbowska
Assoc. Prof.
Institute of High Pressure Physics Polish Academy of Sciences, Warsaw, Poland

[Daniele Varsano]

Dear Małgorzata,
can you post your input and report files? We will have a a look.

Best,
Daniele

[malwi]

Thank you Daniele,
Files for QE and Yambo input are listed below. Outputs attached as pdfs.
I made 3 step Yambo calculations: epsilon, kernel and haydock
Maciej Czuchry can give more details on installation.
Best regards,
Gosia

scf.in

Code: Select all

cell
bulk perovskite
&CONTROL
  calculation='scf'
  restart_mode='from_scratch',
  pseudo_dir = '/net/people/plgmalwi/pseudo/',
  outdir='/net/scratch/people/plgmalwi/A-cation/Cs-444/tmp/'
  prefix='CPI'
  wf_collect = .true.
 /
 &system
  ibrav= 1, celldm(1) = 12.0538947, nat=5, ntyp= 3,
  ecutwfc = 100, force_symmorphic=.true., 
  lspinorb=.true., noncolin=.true.
 /
 &electrons
  diagonalization='davidson'
  conv_thr =  1.0d-8
  mixing_beta = 0.4
 /
ATOMIC_SPECIES
Pb  1.   Pb.rel-pbe-dn-nc.UPF 
I   1.   I.rel-pbe-n-nc.UPF 
Cs  1.   Cs.rel-pbe-n-nc.UPF 
ATOMIC_POSITIONS (crystal)
Pb       0.0  0.0  0.0
I        0.0  0.0  0.5 
I        0.0  0.5  0.0
I        0.5  0.0  0.0
Cs       0.5  0.5  0.5 
K_POINTS {automatic}
  6 6 6  0  0  0

nscf.in

Code: Select all

cell
bulk perovskite
&CONTROL
  calculation='nscf'
  restart_mode='from_scratch',
  pseudo_dir = '/net/people/plgmalwi/pseudo/',
  outdir='/net/scratch/people/plgmalwi/A-cation/Cs-444/tmp/'
  prefix='CPI'
  wf_collect = .true.
 /
 &system
  ibrav= 1, celldm(1) = 12.0538947, nat=5, ntyp= 3,
  ecutwfc = 100, nbnd=400, force_symmorphic=.true., 
  lspinorb=.true., noncolin=.true.
 /
 &electrons
  diagonalization='davidson'
  conv_thr =  1.0d-8
  mixing_beta = 0.4
 /
ATOMIC_SPECIES
Pb  1.   Pb.rel-pbe-dn-nc.UPF 
I   1.   I.rel-pbe-n-nc.UPF 
Cs  1.   Cs.rel-pbe-n-nc.UPF 
ATOMIC_POSITIONS (crystal)
Pb       0.0  0.0  0.0
I        0.0  0.0  0.5 
I        0.0  0.5  0.0
I        0.5  0.0  0.0
Cs       0.5  0.5  0.5 
K_POINTS {automatic}
  4 4 4  0 0 0

BSE_eps.in

Code: Select all

em1s                           # [R Xs] Static Inverse Dielectric Matrix
dipoles                        # [R   ] Compute the dipoles
Chimod= "HARTREE"              # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXs
    1 | 108 |                 # [Xs] Polarization function bands
%
NGsBlkXs= 6 Ry                # [Xs] Response block size
% DmRngeXs
  0.10000 |  0.10000 | eV     # [Xs] Damping range
%
% LongDrXs
 1.000000 | 1.000000 | 1.000000 |        # [Xs] [cc] Electric Field
%
=========================================
   [b][size=150]BSE_kernel.in[/size][/b]
optics                         # [R OPT] Optics
em1s                           # [R Xs] Static Inverse Dielectric Matrix
bse                            # [R BSE] Bethe Salpeter Equation.
dipoles                        # [R   ] Compute the dipoles
Chimod= "HARTREE"              # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "retarded"             # [BSE] resonant/retarded/coupling
BSKmod= "SEX"                  # [BSE] IP/Hartree/HF/ALDA/SEX
BSENGexx=  30 Ry      # [BSK] Exchange components
BSENGBlk= 6 Ry     # [BSK] Screened interaction block size
#WehCpl                        # [BSK] eh interaction included also in coupling
KfnQPdb= "none"                # [EXTQP BSK BSS] Database
KfnQP_N= 1                     # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
 0.400000 | 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
 0.00     | 0.00     | 0.00     |        # [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
 0.00     | 0.00     | 0.00     |        # [EXTQP BSK BSS] W parameters  (conduction) eV| 1 |eV^-1
%
KfnQP_Wc_dos= 0.000000 eV      # [EXTQP BSK BSS] W dos pre-factor  (conduction)
% BSEBands
    31 | 44 |                 # [BSK] Bands range
%
XfnQPdb= "none"                # [EXTQP Xd] Database
XfnQP_N= 1                     # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP Xd] E parameters  (c/v) eV|adim|adim
%
XfnQP_Z= ( 1.000000 , 0.000000 )       # [EXTQP Xd] Z factor  (c/v)
XfnQP_Wv_E= 0.000000   eV      # [EXTQP Xd] W Energy reference  (valence)
% XfnQP_Wv
 0.00     | 0.00     | 0.00     |        # [EXTQP Xd] W parameters  (valence) eV| 1|eV^-1
%
XfnQP_Wv_dos= 0.000000 eV      # [EXTQP Xd] W dos pre-factor  (valence)
XfnQP_Wc_E= 0.000000   eV      # [EXTQP Xd] W Energy reference  (conduction)
% XfnQP_Wc
 0.00     | 0.00     | 0.00     |        # [EXTQP Xd] W parameters  (conduction) eV| 1 |eV^-1
%
XfnQP_Wc_dos= 0.000000 eV      # [EXTQP Xd] W dos pre-factor  (conduction)
% BndsRnXs
    1 | 108 |                 # [Xs] Polarization function bands
%
NGsBlkXs= 6 Ry    # [Xs] Response block size
% DmRngeXs
  0.10000 |  0.10000 | eV      # [Xs] Damping range
%
% LongDrXs
 1.000000 | 1.000000 | 1.000000 |        # [Xs] [cc] Electric Field
%

BSE_haydock.in

Code: Select all

bss                            # [R BSS] Bethe Salpeter Equation solver
optics                         # [R OPT] Optics
dipoles                        # [R   ] Compute the dipoles
bse                            # [R BSE] Bethe Salpeter Equation.
BSEmod= "retarded"             # [BSE] resonant/retarded/coupling
BSKmod= "SEX"                  # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "HARTREE"                    # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
BSENGexx=  30 Ry   # [BSK] Exchange components
BSENGBlk= 6 Ry   # [BSK] Screened interaction block size
#WehCpl                        # [BSK] eh interaction included also in coupling
KfnQPdb= "none"                # [EXTQP BSK BSS] Database
KfnQP_N= 1                     # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
 0.400000 | 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
 0.00     | 0.00     | 0.00     |        # [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
 0.00     | 0.00     | 0.00     |        # [EXTQP BSK BSS] W parameters  (conduction) eV| 1 |eV^-1
%
KfnQP_Wc_dos= 0.000000 eV      # [EXTQP BSK BSS] W dos pre-factor  (conduction)
% BSEBands
    31 | 44 |                 # [BSK] Bands range
%
% BEnRange
  0.00000 | 6.00000 | eV      # [BSS] Energy range
%
% BDmRange
  0.10000 |  0.10000 | eV      # [BSS] Damping range
%
BEnSteps= 300                  # [BSS] Energy steps
% BLongDir
 1.000000 | 1.000000 | 1.000000 |        # [BSS] [cc] Electric Field
%
BSHayTrs= -0.02000             # [BSS] Relative [o/o] Haydock threshold. Strict(>0)/Average(<0)

[Daniele Varsano]

Dear Gosia,
I think the problem is in the solver input file BSE_haydock.in
The BSSmod indicates the solver, fiull diagonalization, iterative (haydock) etc.
here, by mistake, none of the allowed option is indicated as there is an HARTREE which is not an option for the solver.

Code: Select all

BSSmod= "HARTREE" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`

The code gets confused and the excitonic matrix is not diagonalised, and this is the reason why you do not get any output.

Best,
Daniele

[malwi]

Daniele thanks a lot! I was blind to this mistake. I got all files with spectra.
One more question about BSE-o directory: there is a file ndb.BS_diago_Q1
but there is no file with the extension restart. Is it ok with Yambo 5.0?
Have a nice day,
Gosia

[Daniele Varsano]

Dear Gosia,
the restart is print for the iterative solution only (Haydock), when you use a full diagonalization as in this case, there is no restart.

Best,

Daniele