[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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