[QE-users] Regarding error in epsilon.x file

Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) priyanka.rs.phy15 at itbhu.ac.in
Fri Sep 15 11:32:29 CEST 2023


Dear Quantum Espresso users
I have run epsilon.x after scf and non-scf calculations, I got error:
"non-uniform kpoint grid".
My input files are:
CONTROL
  calculation = 'scf'
  etot_conv_thr =   4.0000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   4.8000000000d+02
  ecutwfc =   6.0000000000d+01
  ibrav = 0
  nat = 40
  nosym = .false.
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'cold'
  starting_magnetization(1) =   1.0000000000d-01
  starting_magnetization(2) =   1.0000000000d-01
  starting_magnetization(3) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   1.0000000000d-05
  electron_maxstep = 300
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Cs     132.9054519 Cs_ONCV_PBE-1.2.upf
I      126.90447 I_ONCV_PBE-1.2.upf
Sn     118.71 Sn_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS crystal
Cs           0.0000000000       0.0000000000       0.0000000000
Cs           0.4999992674       0.0000000000       0.4999992674
Cs           0.0000000000       0.4999992674       0.4999992674
Cs           0.4999992674       0.4999992674       0.0000000000
Sn           0.4999992674       0.4999992674       0.4999992674
Sn           0.0000000000       0.4999992674       0.0000000000
Sn           0.4999992674       0.0000000000       0.0000000000
Sn           0.0000000000       0.0000000000       0.4999992674
I            0.9440985715       0.4638192992       0.2400396402
I            0.0558998820       0.5361791543       0.7599588132
I            0.5558991494       0.5361791543       0.7400388263
I            0.4440993041       0.4638192992       0.2599596272
I            0.0558998820       0.9638184852       0.2599596272
I            0.9440985715       0.0361799683       0.7400388263
I            0.4440993041       0.0361799683       0.7599588132
I            0.5558991494       0.9638184852       0.2400396402
I            0.2400396402       0.9440985715       0.4638192992
I            0.7599588132       0.0558998820       0.5361791543
I            0.7400388263       0.5558991494       0.5361791543
I            0.2599596272       0.4440993041       0.4638192992
I            0.2599596272       0.0558998820       0.9638184852
I            0.7400388263       0.9440985715       0.0361799683
I            0.7599588132       0.4440993041       0.0361799683
I            0.2400396402       0.5558991494       0.9638184852
I            0.4638192992       0.2400396402       0.9440985715
I            0.5361791543       0.7599588132       0.0558998820
I            0.5361791543       0.7400388263       0.5558991494
I            0.4638192992       0.2599596272       0.4440993041
I            0.9638184852       0.2599596272       0.0558998820
I            0.0361799683       0.7400388263       0.9440985715
I            0.0361799683       0.7599588132       0.4440993041
I            0.9638184852       0.2400396402       0.5558991494
I            0.2428896667       0.2428896667       0.2428896667
I            0.7571088682       0.7571088682       0.7571088682
I            0.2571096007       0.7571088682       0.7428888527
I            0.7428888527       0.2428896667       0.2571096007
I            0.7571088682       0.7428888527       0.2571096007
I            0.2428896667       0.2571096007       0.7428888527
I            0.7428888527       0.2571096007       0.7571088682
I            0.2571096007       0.7428888527       0.2428896667
K_POINTS automatic
2 2 1 0 0 0
CELL_PARAMETERS angstrom
     12.2855000000       0.0000000000       0.0000000000
      0.0000000000      12.2855000000       0.0000000000
      0.0000000000       0.0000000000      12.2855000000
EOF
&inputpp
  outdir = './out/'
  prefix = 'aiida'
  calculation = "eps"
/
&energy_grid
  smeartype = "gauss"
  intersmear = 0.2
  intrasmear = 0.0d0
  wmin =  0.0
  wmax = 30.0
  nw = 500
  shift = 0.0d0
/
EOF
Kindly help in this matter
Regards
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