[Pw_forum] Different outputs in ps and xmgrace plots from plotband.x

[Kondaiah Samudrala]

Dear all,

presently, I am working on the suprecell calculations of MoS2 and as first
step, I plotted the band structure of MoS2 with supercell 4X4X1 . The
calculations ended with out any error and surprisingly I found unwanted
kinks in the band structure obtained from .xmgr file. On the other hand,
.ps file was excellent and consistent with other results. Here with I am
attaching the plots as well as my input file. Please suggest me for further
finding my errors in input

#!/bin/bash
NAME=MoS2
cat > $NAME.scf.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='$NAME',
    etot_conv_thr = 5.0D-6
    forc_conv_thr = 1.0D-2
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/saint/Work/PWSCF/PSEUDO',
    outdir='./tmp'
 /
 &system
  ibrav=  0,
  celldm(1) =    6.00273
  nat = 48
  ntyp = 2
  ecutwfc =40.0,ecutrho=480,
  nbnd = 228
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
CELL_PARAMETERS {alat}
  4.000000000000000   0.000000000000000   0.000000000000000
 -2.000000000000000   3.464101615137755   0.000000000000000
  0.000000000000000   0.000000000000000   5.036974541241803
ATOMIC_SPECIES
  Mo   95.96000  Mo.pbe-spn-rrkjus_psl.1.0.0.UPF
   S   32.06750  S.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Mo       0.083333333   0.166666667   0.250000000
---
----
---
S        0.166666667   0.333333333   0.152049000
K_POINTS automatic
 4 4 1 0 0 0
EOF
/home/saint/Softwares/mpich-3.1.4/MPICH/bin/mpirun -np 44
/home/saint/Softwares/espresso-5.3.0/bin/pw.x < $NAME.scf.in > $NAME.scf.out
cat > $NAME.nscf.in << EOF
 &control
    calculation = 'nscf'
    restart_mode='from_scratch',
    prefix='$NAME',
    etot_conv_thr = 5.0D-6
    forc_conv_thr = 1.0D-2
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/saint/Work/PWSCF/PSEUDO',
    outdir='./tmp'
 /
 &system
  ibrav=  0,
  celldm(1) =    6.00273
  nat = 48
  ntyp = 2
  ecutwfc =40.0,ecutrho=480,
  nbnd = 228
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
CELL_PARAMETERS {alat}
  4.000000000000000   0.000000000000000   0.000000000000000
 -2.000000000000000   3.464101615137755   0.000000000000000
  0.000000000000000   0.000000000000000   5.036974541241803
ATOMIC_SPECIES
  Mo   95.96000  Mo.pbe-spn-rrkjus_psl.1.0.0.UPF
   S   32.06750  S.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Mo       0.083333333   0.166666667   0.250000000
---
----
---
S        0.166666667   0.333333333   0.152049000
K_POINTS crystal_b
 4
   0.000   0.000   0.000  10
   0.500   0.000   0.000  10
   0.3333  0.3333  0.000  10
   0.000   0.000   0.000  10
EOF
/home/saint/Softwares/mpich-3.1.4/MPICH/bin/mpirun -np 44
/home/saint/Softwares/espresso-5.3.0/bin/pw.x < $NAME.nscf.in >
$NAME.nscf.out

cat > $NAME.bands.in << EOF
&bands
 prefix='$NAME'
 outdir='./tmp'
 lsym=.true.
 filband='bands.dat'
/
EOF
/home/saint/Softwares/mpich-3.1.4/MPICH/bin/mpirun -np 44
/home/saint/Softwares/espresso-5.3.0/bin/bands.x < $NAME.bands.in >
$NAME.bands.out

with best regards
S. Appalakondaiah
Research scholar
SAINT, SKKU,
South Korea
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