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GW DOS

Posted: Mon Oct 30, 2023 4:57 pm
by Jagjit Kaur
Dear Developers,

I am trying to compute GW PDOS which is atom projected using Yambo. I followed these steps:
QE: scf -> nscf -> projwc -> p2y
Yambo: ypp -s s -V all

This gives the following input file

Code: Select all

ElecTemp= 0.025852         eV    # Electronic Temperature
BoseTemp=-1.000000         eV    # Bosonic Temperature
StdoHash=  40                    # [IO] Live-timing Hashes
electrons                        # [R] Electronic properties
infver                           # [R] Input file variables verbosity
dos                              # [R] DOS
% WFReference
0 |0 |                               # band and kpt index of reference WF for spin direction
%
PROJECT_mode= "ATOM"             # Instruct ypp how to project the DOS. ATOM, LINE, PLANE.
PROJECT_path= "none"             # Project path. PLANE mode: 3 points in the plane. LINE mode: any series of points.
PROJECT_steps=-1                 # Project LINE/PLANE-axis steps.
PROJECT_depth= 1                 # Project perpendicular direction divisions.
PROJECT_threshold= 5.000000      # [o/o] Project threshold above which the project DOS is printed.
INTERP_mode= "NN"                # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
INTERP_Shell_Fac= 20.00000       # The bigger it is a higher number of shells is used
INTERP_NofNN= 1                  # Number of Nearest sites in the NN method
% INTERP_Grid
-1 |-1 |-1 |                             # Interpolation BZ Grid
%
GfnQPdb= "E < ./GW_PPA/ndb.QP"                  # [EXTQP G] Database action
GfnQP_INTERP_NN= 1               # [EXTQP G] Interpolation neighbours (NN mode)
GfnQP_INTERP_shells= 20.00000    # [EXTQP G] Interpolation shells (BOLTZ mode)
GfnQP_DbGd_INTERP_mode= "NN"     # [EXTQP G] Interpolation DbGd mode
% GfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP G] E parameters  (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 )         # [EXTQP G] Z factor  (c/v)
GfnQP_Wv_E= 0.000000       eV    # [EXTQP G] W Energy reference  (valence)
% GfnQP_Wv
 0.000000 | 0.000000 | 0.000000 |        # [EXTQP G] W parameters  (valence) eV| 1|eV^-1
%
GfnQP_Wv_dos= 0.000000     eV    # [EXTQP G] W dos pre-factor  (valence)
GfnQP_Wc_E= 0.000000       eV    # [EXTQP G] W Energy reference  (conduction)
% GfnQP_Wc
 0.000000 | 0.000000 | 0.000000 |        # [EXTQP G] W parameters  (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000     eV    # [EXTQP G] W dos pre-factor  (conduction)
% DOSERange
 8.000000 |-8.000000 |         eV    # Energy range
%
DOSESteps=  8000                  # Energy steps
DOS_broad= 0.100000        eV    # Broadening of the DOS
% DOS_bands
   1 | 240 |                         # DOS bands
%
DOSUsesOcc                    # Weight the DOS with the occupation factors
% PDOS_atoms
1 |14 |                             # Select atom number range
%
% PDOS_kinds
1 |3 |                             # Select atom kind   range
%
% PDOS_wfcs
1 |4 |                             # Select projector   range
%
% PDOS_l
0 |1 |                             # Select angular momentum l range
%
% PDOS_j
-1.000000 |-1.000000 |               # Select angular momentum j range
%
% PDOS_m
1 |1 |                           # Select angular momentum m range
%
In the output file (attached), I am getting energies only for the valence band and not for the conduction band. I tried to modify the input parameters, but still I am getting the same error. I even tried without the GW energies, but in vain. Kindly suggest me how to get GW PDOS correctly.

Regards,
Jagjit

Re: GW DOS

Posted: Tue Oct 31, 2023 12:41 pm
by Daniele Varsano
Dear Jagjit,

can you try to comment DOSUsesOcc in your input file?

Best,
Daniele