[QE-users] regarding error in bands name list
Satyasiban Dash ph19d005
ph19d005 at smail.iitm.ac.in
Mon Jul 20 14:30:36 CEST 2020
Dear qe experts,
I use QE 6.4.1 on ubuntu pc configured for parallel running. i am trying to
calculate bandstructure of iron.I am able to get scf.out file and bands.out
file through pw.x, but i am unable to extract eigen value information using
bands.x. I run into some namelist error.
Program BANDS v.6.4.1 starts on 20Jul2020 at 7:56:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine bands (5010):
reading bands namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping
this is the input file bandsx.in
&BANDS
outdir = './out',
prefix = 'fe',
fillband = 'febands.dat',
/
this is the scf.in file
&CONTROL
calculation = "scf"
max_seconds = 8.64000e+04
pseudo_dir= "."
outdir='./out'
prefix='fe'
/
&SYSTEM
a = 2.84812e+00
angle1(1) = 0.00000e+00
angle2(1) = 0.00000e+00
degauss = 1.00000e-02
ecutrho = 4.96000e+02
ecutwfc = 7.00000e+01
ibrav = 1
nat = 2
nspin = 2
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
nbnd=24
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
4 4 4 0 0 0
ATOMIC_SPECIES
Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Fe 0.000000 0.000000 0.000000
Fe 1.424058 1.424058 1.424058
please help I have tried everything...
Thank you.
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