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
%Regards,
Jagjit
