ypp band interpolation Fortran runtime error: End of record

[mrefiore]

Dear YAMBO developers and users,

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  / ___ \    | |  | |     | |_) | .-,_| |_| |    
#     |_|   /_/   \_\   |_|  |_|     |____/   \_)-\___/     
# .-,//|(_   \\    >>  <<,-,,-.     _|| \\_        \\       
#  \_) (__) (__)  (__)  (./  \.)   (__) (__)      (__)      
#                                                           
#                                                           
# 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|
%

Unfortunately, while running (both serial and parallel run) I get the following Fortran runtime error: End of record

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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

This does not happen in another calculation on an HCP unit cell.
I hope you can help me out with this problem.
Thank you very much, all the best,



Michele Re Fiorentin

[Daniele Varsano]

Ciao Michele,
try to reduce the number of bands (BANDS_bands) to be interpolated and let us know if the problem persists.

Best,
Daniele

[mrefiore]

Dear Daniele,

Thank you very much for your quick reply!
Indeed I reduced the band number and the error disappeared. I thought I was safe below 20 bands.
Thank you again.
Best,


Michele