I'm currently trying to interpolate the band structure of a system in an orthorhombic cell using ypp, version 4.4.0. I prepared the input file for the DFT bandstructure as
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#
# __ __ _ __ __ ____ U ___ u
# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/
# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | |
# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| |
# |_| /_/ \_\ |_| |_| |____/ \_)-\___/
# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\
# \_) (__) (__) (__) (./ \.) (__) (__) (__)
#
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# GPL Version 4.4.0 Revision 148. (Based on r.16920 h.961a8d
# MPI+SLK+OpenMP Build
# http://www.yambo-code.org
#
electrons # [R] Electrons (and holes)
bnds # [R] Bands
INTERP_mode= "NN" # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
cooOut= "rlu" # Points coordinates (out) cc/rlu/iku/alat
% BANDS_bands
102 | 119 | # Number of bands
%
% INTERP_Grid
-1 |-1 |-1 | # Interpolation BZ Grid
%
INTERP_Shell_Fac= 20.00000 # The bigger it is a higher number of shells is used
CIRCUIT_E_DB_path= "none" # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
BANDS_path= "" # BANDS path points labels (G,M,K,L...)
BANDS_steps= 10 # 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
0.000000| 0.000000| 0.000000|
0.500000| 0.000000| 0.000000|
%
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__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|
<---> [01] CPU structure, Files & I/O Directories
<---> CPU-Threads:1(CPU)-16(threads)
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 220.0000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 30.78623 10.72042 56.69178
<---> :: K points : 6
<---> :: Bands : 1000
<---> :: Symmetries : 2
<---> :: RL vectors : 639653
<---> [04] K-point grid
<---> :: Q-points (IBZ): 6
<---> :: X K-points (IBZ): 6
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
<---> [06] Interpolation tool
<---> [06.01] Loading special Points for the Unknown lattice
<---> [WARNING]Unknown lattice unit cell
<---> [06.02] Interpolation@work: Circuit
<---> Number of K-points in the circuit : 11
<---> [INTERPOLATION] Number of shells: 82
<---> [INTERPOLATION@E_on_built_in] Errors: Max, Avg, Avg_rel = 1.71363354E-07 3.45861189E-08 9.26029682E-03
<---> [06.03] Fermi Levels
<---> Fermi Level (BUILT-in bands) [eV]:-1.4218442
<---> [06.04] Bands outputAt line 650 of file mod_com.f90
Fortran runtime error: End of record
I hope you can help me out with this problem.
Thank you very much, all the best,
Michele Re Fiorentin