! Pwscf input file created with ciftopw.py
! Compound: Sb2S3
&control
calculation = 'bands'
prefix = 'Sb2S3'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 7.2527683457820000
celldm(2) = 2.9267847837415317
celldm(3) = 2.9481500781657108
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 20
ntyp = 2
ecutwfc = 40.00000000
ecutrho = 242.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
288
0.00000000 0.00000000 0.00000000 1.0
0.01219512 0.00000000 0.00000000 1.0
0.02439024 0.00000000 0.00000000 1.0
0.03658537 -0.00000000 0.00000000 1.0
0.04878049 0.00000000 0.00000000 1.0
0.06097561 0.00000000 0.00000000 1.0
0.07317073 -0.00000000 0.00000000 1.0
0.08536585 0.00000000 0.00000000 1.0
0.09756098 0.00000000 0.00000000 1.0
0.10975610 0.00000000 0.00000000 1.0
0.12195122 0.00000000 0.00000000 1.0
0.13414634 0.00000000 0.00000000 1.0
0.14634146 -0.00000000 0.00000000 1.0
0.15853659 0.00000000 0.00000000 1.0
0.17073171 0.00000000 0.00000000 1.0
0.18292683 0.00000000 0.00000000 1.0
0.19512195 0.00000000 0.00000000 1.0
0.20731707 -0.00000000 0.00000000 1.0
0.21951220 0.00000000 0.00000000 1.0
0.23170732 0.00000000 0.00000000 1.0
0.24390244 0.00000000 0.00000000 1.0
0.25609756 -0.00000000 0.00000000 1.0
0.26829268 0.00000000 0.00000000 1.0
0.28048780 0.00000000 0.00000000 1.0
0.29268293 -0.00000000 0.00000000 1.0
0.30487805 0.00000000 0.00000000 1.0
0.31707317 0.00000000 0.00000000 1.0
0.32926829 -0.00000000 0.00000000 1.0
0.34146341 0.00000000 0.00000000 1.0
0.35365854 0.00000000 0.00000000 1.0
0.36585366 0.00000000 0.00000000 1.0
0.37804878 0.00000000 0.00000000 1.0
0.39024390 0.00000000 0.00000000 1.0
0.40243902 0.00000000 0.00000000 1.0
0.41463415 -0.00000000 0.00000000 1.0
0.42682927 -0.00000000 0.00000000 1.0
0.43902439 0.00000000 0.00000000 1.0
0.45121951 0.00000000 0.00000000 1.0
0.46341463 0.00000000 0.00000000 1.0
0.47560976 0.00000000 0.00000000 1.0
0.48780488 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.03571429 0.00000000 1.0
0.50000000 0.07142857 0.00000000 1.0
0.50000000 0.10714286 0.00000000 1.0
0.50000000 0.14285714 0.00000000 1.0
0.50000000 0.17857143 0.00000000 1.0
0.50000000 0.21428571 0.00000000 1.0
0.50000000 0.25000000 0.00000000 1.0
0.50000000 0.28571429 0.00000000 1.0
0.50000000 0.32142857 0.00000000 1.0
0.50000000 0.35714286 0.00000000 1.0
0.50000000 0.39285714 0.00000000 1.0
0.50000000 0.42857143 0.00000000 1.0
0.50000000 0.46428571 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.48780488 0.50000000 0.00000000 1.0
0.47560976 0.50000000 0.00000000 1.0
0.46341463 0.50000000 0.00000000 1.0
0.45121951 0.50000000 0.00000000 1.0
0.43902439 0.50000000 0.00000000 1.0
0.42682927 0.50000000 0.00000000 1.0
0.41463415 0.50000000 0.00000000 1.0
0.40243902 0.50000000 0.00000000 1.0
0.39024390 0.50000000 0.00000000 1.0
0.37804878 0.50000000 0.00000000 1.0
0.36585366 0.50000000 0.00000000 1.0
0.35365854 0.50000000 0.00000000 1.0
0.34146341 0.50000000 0.00000000 1.0
0.32926829 0.50000000 0.00000000 1.0
0.31707317 0.50000000 0.00000000 1.0
0.30487805 0.50000000 0.00000000 1.0
0.29268293 0.50000000 0.00000000 1.0
0.28048780 0.50000000 0.00000000 1.0
0.26829268 0.50000000 0.00000000 1.0
0.25609756 0.50000000 0.00000000 1.0
0.24390244 0.50000000 0.00000000 1.0
0.23170732 0.50000000 0.00000000 1.0
0.21951220 0.50000000 0.00000000 1.0
0.20731707 0.50000000 0.00000000 1.0
0.19512195 0.50000000 0.00000000 1.0
0.18292683 0.50000000 0.00000000 1.0
0.17073171 0.50000000 0.00000000 1.0
0.15853659 0.50000000 0.00000000 1.0
0.14634146 0.50000000 0.00000000 1.0
0.13414634 0.50000000 0.00000000 1.0
0.12195122 0.50000000 0.00000000 1.0
0.10975610 0.50000000 0.00000000 1.0
0.09756098 0.50000000 0.00000000 1.0
0.08536585 0.50000000 0.00000000 1.0
0.07317073 0.50000000 0.00000000 1.0
0.06097561 0.50000000 0.00000000 1.0
0.04878049 0.50000000 0.00000000 1.0
0.03658537 0.50000000 0.00000000 1.0
0.02439024 0.50000000 0.00000000 1.0
0.01219512 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.46428571 0.00000000 1.0
0.00000000 0.42857143 0.00000000 1.0
0.00000000 0.39285714 0.00000000 1.0
0.00000000 0.35714286 0.00000000 1.0
0.00000000 0.32142857 0.00000000 1.0
0.00000000 0.28571429 0.00000000 1.0
0.00000000 0.25000000 0.00000000 1.0
0.00000000 0.21428571 0.00000000 1.0
0.00000000 0.17857143 0.00000000 1.0
0.00000000 0.14285714 0.00000000 1.0
0.00000000 0.10714286 0.00000000 1.0
0.00000000 0.07142857 0.00000000 1.0
0.00000000 0.03571429 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.03571429 1.0
0.00000000 0.00000000 0.07142857 1.0
0.00000000 0.00000000 0.10714286 1.0
0.00000000 0.00000000 0.14285714 1.0
0.00000000 0.00000000 0.17857143 1.0
0.00000000 0.00000000 0.21428571 1.0
0.00000000 0.00000000 0.25000000 1.0
0.00000000 0.00000000 0.28571429 1.0
0.00000000 0.00000000 0.32142857 1.0
0.00000000 0.00000000 0.35714286 1.0
0.00000000 0.00000000 0.39285714 1.0
0.00000000 0.00000000 0.42857143 1.0
0.00000000 0.00000000 0.46428571 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.01219512 0.00000000 0.50000000 1.0
0.02439024 0.00000000 0.50000000 1.0
0.03658537 0.00000000 0.50000000 1.0
0.04878049 -0.00000000 0.50000000 1.0
0.06097561 0.00000000 0.50000000 1.0
0.07317073 0.00000000 0.50000000 1.0
0.08536585 0.00000000 0.50000000 1.0
0.09756098 0.00000000 0.50000000 1.0
0.10975610 0.00000000 0.50000000 1.0
0.12195122 0.00000000 0.50000000 1.0
0.13414634 0.00000000 0.50000000 1.0
0.14634146 -0.00000000 0.50000000 1.0
0.15853659 0.00000000 0.50000000 1.0
0.17073171 0.00000000 0.50000000 1.0
0.18292683 0.00000000 0.50000000 1.0
0.19512195 -0.00000000 0.50000000 1.0
0.20731707 -0.00000000 0.50000000 1.0
0.21951220 0.00000000 0.50000000 1.0
0.23170732 0.00000000 0.50000000 1.0
0.24390244 0.00000000 0.50000000 1.0
0.25609756 -0.00000000 0.50000000 1.0
0.26829268 0.00000000 0.50000000 1.0
0.28048780 0.00000000 0.50000000 1.0
0.29268293 -0.00000000 0.50000000 1.0
0.30487805 0.00000000 0.50000000 1.0
0.31707317 0.00000000 0.50000000 1.0
0.32926829 -0.00000000 0.50000000 1.0
0.34146341 0.00000000 0.50000000 1.0
0.35365854 -0.00000000 0.50000000 1.0
0.36585366 0.00000000 0.50000000 1.0
0.37804878 0.00000000 0.50000000 1.0
0.39024390 -0.00000000 0.50000000 1.0
0.40243902 0.00000000 0.50000000 1.0
0.41463415 0.00000000 0.50000000 1.0
0.42682927 -0.00000000 0.50000000 1.0
0.43902439 -0.00000000 0.50000000 1.0
0.45121951 0.00000000 0.50000000 1.0
0.46341463 0.00000000 0.50000000 1.0
0.47560976 0.00000000 0.50000000 1.0
0.48780488 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.03571429 0.50000000 1.0
0.50000000 0.07142857 0.50000000 1.0
0.50000000 0.10714286 0.50000000 1.0
0.50000000 0.14285714 0.50000000 1.0
0.50000000 0.17857143 0.50000000 1.0
0.50000000 0.21428571 0.50000000 1.0
0.50000000 0.25000000 0.50000000 1.0
0.50000000 0.28571429 0.50000000 1.0
0.50000000 0.32142857 0.50000000 1.0
0.50000000 0.35714286 0.50000000 1.0
0.50000000 0.39285714 0.50000000 1.0
0.50000000 0.42857143 0.50000000 1.0
0.50000000 0.46428571 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.48780488 0.50000000 0.50000000 1.0
0.47560976 0.50000000 0.50000000 1.0
0.46341463 0.50000000 0.50000000 1.0
0.45121951 0.50000000 0.50000000 1.0
0.43902439 0.50000000 0.50000000 1.0
0.42682927 0.50000000 0.50000000 1.0
0.41463415 0.50000000 0.50000000 1.0
0.40243902 0.50000000 0.50000000 1.0
0.39024390 0.50000000 0.50000000 1.0
0.37804878 0.50000000 0.50000000 1.0
0.36585366 0.50000000 0.50000000 1.0
0.35365854 0.50000000 0.50000000 1.0
0.34146341 0.50000000 0.50000000 1.0
0.32926829 0.50000000 0.50000000 1.0
0.31707317 0.50000000 0.50000000 1.0
0.30487805 0.50000000 0.50000000 1.0
0.29268293 0.50000000 0.50000000 1.0
0.28048780 0.50000000 0.50000000 1.0
0.26829268 0.50000000 0.50000000 1.0
0.25609756 0.50000000 0.50000000 1.0
0.24390244 0.50000000 0.50000000 1.0
0.23170732 0.50000000 0.50000000 1.0
0.21951220 0.50000000 0.50000000 1.0
0.20731707 0.50000000 0.50000000 1.0
0.19512195 0.50000000 0.50000000 1.0
0.18292683 0.50000000 0.50000000 1.0
0.17073171 0.50000000 0.50000000 1.0
0.15853659 0.50000000 0.50000000 1.0
0.14634146 0.50000000 0.50000000 1.0
0.13414634 0.50000000 0.50000000 1.0
0.12195122 0.50000000 0.50000000 1.0
0.10975610 0.50000000 0.50000000 1.0
0.09756098 0.50000000 0.50000000 1.0
0.08536585 0.50000000 0.50000000 1.0
0.07317073 0.50000000 0.50000000 1.0
0.06097561 0.50000000 0.50000000 1.0
0.04878049 0.50000000 0.50000000 1.0
0.03658537 0.50000000 0.50000000 1.0
0.02439024 0.50000000 0.50000000 1.0
0.01219512 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.46428571 0.50000000 1.0
0.00000000 0.42857143 0.50000000 1.0
0.00000000 0.39285714 0.50000000 1.0
0.00000000 0.35714286 0.50000000 1.0
0.00000000 0.32142857 0.50000000 1.0
0.00000000 0.28571429 0.50000000 1.0
0.00000000 0.25000000 0.50000000 1.0
0.00000000 0.21428571 0.50000000 1.0
0.00000000 0.17857143 0.50000000 1.0
0.00000000 0.14285714 0.50000000 1.0
0.00000000 0.10714286 0.50000000 1.0
0.00000000 0.07142857 0.50000000 1.0
0.00000000 0.03571429 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.03571429 1.0
0.00000000 0.50000000 0.07142857 1.0
0.00000000 0.50000000 0.10714286 1.0
0.00000000 0.50000000 0.14285714 1.0
0.00000000 0.50000000 0.17857143 1.0
0.00000000 0.50000000 0.21428571 1.0
0.00000000 0.50000000 0.25000000 1.0
0.00000000 0.50000000 0.28571429 1.0
0.00000000 0.50000000 0.32142857 1.0
0.00000000 0.50000000 0.35714286 1.0
0.00000000 0.50000000 0.39285714 1.0
0.00000000 0.50000000 0.42857143 1.0
0.00000000 0.50000000 0.46428571 1.0
0.00000000 0.50000000 0.50000000 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.46428571 1.0
0.50000000 0.00000000 0.42857143 1.0
0.50000000 0.00000000 0.39285714 1.0
0.50000000 0.00000000 0.35714286 1.0
0.50000000 0.00000000 0.32142857 1.0
0.50000000 -0.00000000 0.28571429 1.0
0.50000000 0.00000000 0.25000000 1.0
0.50000000 0.00000000 0.21428571 1.0
0.50000000 0.00000000 0.17857143 1.0
0.50000000 0.00000000 0.14285714 1.0
0.50000000 0.00000000 0.10714286 1.0
0.50000000 0.00000000 0.07142857 1.0
0.50000000 0.00000000 0.03571429 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.03571429 1.0
0.50000000 0.50000000 0.07142857 1.0
0.50000000 0.50000000 0.10714286 1.0
0.50000000 0.50000000 0.14285714 1.0
0.50000000 0.50000000 0.17857143 1.0
0.50000000 0.50000000 0.21428571 1.0
0.50000000 0.50000000 0.25000000 1.0
0.50000000 0.50000000 0.28571429 1.0
0.50000000 0.50000000 0.32142857 1.0
0.50000000 0.50000000 0.35714286 1.0
0.50000000 0.50000000 0.39285714 1.0
0.50000000 0.50000000 0.42857143 1.0
0.50000000 0.50000000 0.46428571 1.0
0.50000000 0.50000000 0.50000000 1.0