[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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