Confusing band interpolation results using ypp in tutorial
Posted: Thu Sep 16, 2021 10:08 am
Dear all,
I am a beginner in Yambo code, starting from the tutorials in yambo wiki. But I encountered a problem when following the tutorial http://www.yambo-code.org/wiki/index.ph ... rial:_h-BN step 3 to interpolate the band structures using ypp in h-BN. I used the SAVE folder provided in the hBN.tar.gz file, and the ypp_bands.in read
However, the o.bands_interpolated output didn't provided smooth band energy curves, instead, a step-like distribution in the attachments:
I have tried to change the BANDS_steps to 300, use denser k-grid in pwscf calculation, and add %INTERP_Grid% tag, but none of them helped.
What have I missed in the ypp input file? Coule anyone help me on this?
Best Wishes.
I am a beginner in Yambo code, starting from the tutorials in yambo wiki. But I encountered a problem when following the tutorial http://www.yambo-code.org/wiki/index.ph ... rial:_h-BN step 3 to interpolate the band structures using ypp in h-BN. I used the SAVE folder provided in the hBN.tar.gz file, and the ypp_bands.in read
Code: Select all
# Version 5.0.3 Revision 19584 Hash 1cce2ba63
# Branch is
# MPI+HDF5_IO Build
# http://www.yambo-code.org
#
electrons # [R] Electronic properties
bnds # [R] Bands
PROJECT_mode= "none" # Instruct ypp how to project the DOS. ATOM, LINE, PLANE.
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
OutputAlat= 4.716000 # [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
6 | 11 | # Number of bands
%
CIRCUIT_E_DB_path= "none" # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
BANDS_path= "" # High-Symmetry points labels (G,M,K,L...) also using composed positions (0.5xY+0.5xL).
BANDS_steps= 30 # Number of divisions
#BANDS_built_in # Print the bands of the generating points of the circuit using the nearest internal point
%BANDS_kpts # K points of the bands circuit
0.33300 |-.66667 |0.00000 |
0.00000 |0.00000 |0.00000 |
0.50000 |-.50000 |0.00000 |
0.33300 |-.66667 |0.00000 |
0.33300 |-.66667 |0.50000 |
0.00000 |0.00000 |0.50000 |
0.50000 |-.50000 |0.50000 |
%
What have I missed in the ypp input file? Coule anyone help me on this?
Best Wishes.