Yambo Community Forum

Dear Sir,
I have performed a calculation using G0W0 without any error using 5.0 version. However, while interpolating band using ypp I am not getting smooth bands along high symmetry lines that are set in ypp.in. When I increase (BANDS_steps= # Number of divisions ), I get the band structure which is not smooth rather looks like a steps kind of function. My input for the ypp as follows


electrons # [R] Electronic properties
infver # [R] Input file variables verbosity
bnds # [R] Bands
INTERP_mode= "NN" # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
OutputAlat= 0.000000 # [a.u.] Lattice constant used for "alat" ouput format
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
cooOut= "rlu" # Points coordinates (out) cc/rlu/iku/alat
% BANDS_bands
21 | 30 | # Number of bands
%
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
CIRCUIT_E_DB_path= "none" # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
BANDS_path= "G,M,K,G" # High-Symmetry points labels (G,M,K,L...) also using composed positions (0.5xY+0.5xL).
BANDS_steps= 10 # Number of divisions
#BANDS_built_in # Print the bands of the generating points of the circuit using the nearest internal point
GfnQPdb= "" # [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)
PROJECT_mode= "none" # Instruct ypp how to project the DOS. ATOM, LINE, PLANE.
%BANDS_kpts # K points of the bands circuit
0.00000 |0.00000 |0.00000|
0.50000 |0.00000 |0.00000|
0.66666 |-.33333 |0.00000|
0.00000 |0.00000 |0.00000|
%
Any help will be highly appreciated.

Regards,

Dear Bramhachari,
first note your input is calculating KS band structure and not GW. To read GW energies you need to set: ! where $PATH is the SAVE dir or the dir you have the QP database.

About the quality of the interpolation you can also try to change
the interpolation method and see if it helps

Best,

Daniele

Dear Sir,
Thanks a lot for the quick reply.

Regards,