Number of states in QE vs GW for PDOS calculation
Posted: Fri Jan 09, 2026 2:36 pm
Dear all,
I saw a strange difference in the DOS plots of DFT vs GW, particularly in the number of states/eV (y axis value). The values differ significantly. The files are attached for reference. Am I doing something wrong in the GW_pdos input file? DFT I did with nspin =2, and as the states are symmetric (non-magnetic), I did the GW calculation with no spin.
DOS input
PDOS input for a 2s orbital
I saw a strange difference in the DOS plots of DFT vs GW, particularly in the number of states/eV (y axis value). The values differ significantly. The files are attached for reference. Am I doing something wrong in the GW_pdos input file? DFT I did with nspin =2, and as the states are symmetric (non-magnetic), I did the GW calculation with no spin.
DOS input
Code: Select all
# .-Input file ypp.in
# | infver # [R] Input file variables verbosity
# | electrons # [R] Electronic properties
# | dos # [R] DOS
# | ElecTemp= 0.025878 eV # Electronic Temperature
# | BoseTemp= 0.025861 eV # Bosonic Temperature
# | 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.
# | 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 < ./all_Bz/ndb.QP" # [EXTQP G] Database action
# | % DOSERange
# | -9.000000 | 9.000000 | eV # Energy range
# | %
# | DOSESteps= 1000 # Energy steps
# | DOS_broad= 0.100000 eV # Broadening of the DOS
# | % DOS_bands
# | 1 | 200 | # DOS bands
# | %
# | #DOSUsesOcc # Weight the DOS with the occupation factors
Code: Select all
# .-Input file ypp.in
# | infver # [R] Input file variables verbosity
# | electrons # [R] Electronic properties
# | dos # [R] DOS
# | ElecTemp= 0.025878 eV # Electronic Temperature
# | BoseTemp= 0.025861 eV # Bosonic Temperature
# | 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.
# | 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 < ./all_Bz/ndb.QP" # [EXTQP G] Database action
# | % DOSERange
# | -9.000000 | 9.000000 | eV # Energy range
# | %
# | DOSESteps= 1000 # Energy steps
# | DOS_broad= 0.100000 eV # Broadening of the DOS
# | % DOS_bands
# | 1 | 200 | # DOS bands
# | %
# | #DOSUsesOcc # Weight the DOS with the occupation factors
# | % PDOS_kinds
# | 1 | 1 | # Select atom kind range
# | %
# | % PDOS_l
# | 0 |0 | # Select angular momentum l range
# | %