! Pwscf input file created with ciftopw.py
! Compound: SCl2O
&control
calculation = 'bands'
prefix = 'SCl2O'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 10.9666468319637005
celldm(2) = 1.3072217531404544
celldm(3) = 1.5228059896955179
celldm(4) = 0.1747481099251564
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 16
ntyp = 3
ecutwfc = 47.00000000
ecutrho = 324.00000000
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
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
211
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.02631579 1.0
0.00000000 0.00000000 0.05263158 1.0
0.00000000 0.00000000 0.07894737 1.0
0.00000000 0.00000000 0.10526316 1.0
0.00000000 0.00000000 0.13157895 1.0
0.00000000 0.00000000 0.15789474 1.0
0.00000000 0.00000000 0.18421053 1.0
0.00000000 0.00000000 0.21052632 1.0
0.00000000 0.00000000 0.23684211 1.0
0.00000000 0.00000000 0.26315789 1.0
0.00000000 0.00000000 0.28947368 1.0
0.00000000 0.00000000 0.31578947 1.0
0.00000000 0.00000000 0.34210526 1.0
0.00000000 0.00000000 0.36842105 1.0
0.00000000 0.00000000 0.39473684 1.0
0.00000000 0.00000000 0.42105263 1.0
0.00000000 0.00000000 0.44736842 1.0
0.00000000 0.00000000 0.47368421 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.02307276 0.50469686 1.0
0.00000000 0.04614551 0.50939371 1.0
0.00000000 0.06921827 0.51409057 1.0
0.00000000 0.09229102 0.51878743 1.0
0.00000000 0.11536378 0.52348428 1.0
0.00000000 0.13843654 0.52818114 1.0
0.00000000 0.16150929 0.53287799 1.0
0.00000000 0.18458205 0.53757485 1.0
0.00000000 0.20765480 0.54227171 1.0
0.00000000 0.23072756 0.54696856 1.0
0.00000000 0.25380032 0.55166542 1.0
0.00000000 0.27687307 0.55636228 1.0
0.00000000 0.29994583 0.56105913 1.0
0.00000000 0.32301858 0.56575599 1.0
0.00000000 0.34609134 0.57045284 1.0
0.00000000 0.36916410 0.57514970 1.0
0.00000000 0.39223685 0.57984656 1.0
0.00000000 0.41530961 0.58454341 1.0
0.00000000 0.43838236 0.58924027 1.0
0.00000000 0.43838236 0.58924027 1.0
0.00000000 0.45070589 0.57139222 1.0
0.00000000 0.46302942 0.55354416 1.0
0.00000000 0.47535295 0.53569611 1.0
0.00000000 0.48767647 0.51784805 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.01785714 0.50000000 0.50000000 1.0
0.03571429 0.50000000 0.50000000 1.0
0.05357143 0.50000000 0.50000000 1.0
0.07142857 0.50000000 0.50000000 1.0
0.08928571 0.50000000 0.50000000 1.0
0.10714286 0.50000000 0.50000000 1.0
0.12500000 0.50000000 0.50000000 1.0
0.14285714 0.50000000 0.50000000 1.0
0.16071429 0.50000000 0.50000000 1.0
0.17857143 0.50000000 0.50000000 1.0
0.19642857 0.50000000 0.50000000 1.0
0.21428571 0.50000000 0.50000000 1.0
0.23214286 0.50000000 0.50000000 1.0
0.25000000 0.50000000 0.50000000 1.0
0.26785714 0.50000000 0.50000000 1.0
0.28571429 0.50000000 0.50000000 1.0
0.30357143 0.50000000 0.50000000 1.0
0.32142857 0.50000000 0.50000000 1.0
0.33928571 0.50000000 0.50000000 1.0
0.35714286 0.50000000 0.50000000 1.0
0.37500000 0.50000000 0.50000000 1.0
0.39285714 0.50000000 0.50000000 1.0
0.41071429 0.50000000 0.50000000 1.0
0.42857143 0.50000000 0.50000000 1.0
0.44642857 0.50000000 0.50000000 1.0
0.46428571 0.50000000 0.50000000 1.0
0.48214286 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.51232353 0.48215195 1.0
0.50000000 0.52464705 0.46430389 1.0
0.50000000 0.53697058 0.44645584 1.0
0.50000000 0.54929411 0.42860778 1.0
0.50000000 0.56161764 0.41075973 1.0
0.50000000 0.56161764 0.41075973 1.0
0.50000000 0.55750979 0.38337575 1.0
0.50000000 0.55340195 0.35599177 1.0
0.50000000 0.54929411 0.32860778 1.0
0.50000000 0.54518627 0.30122380 1.0
0.50000000 0.54107842 0.27383982 1.0
0.50000000 0.53697058 0.24645584 1.0
0.50000000 0.53286274 0.21907186 1.0
0.50000000 0.52875490 0.19168787 1.0
0.50000000 0.52464705 0.16430389 1.0
0.50000000 0.52053921 0.13691991 1.0
0.50000000 0.51643137 0.10953593 1.0
0.50000000 0.51232353 0.08215195 1.0
0.50000000 0.50821568 0.05476796 1.0
0.50000000 0.50410784 0.02738398 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.48214286 0.50000000 0.00000000 1.0
0.46428571 0.50000000 0.00000000 1.0
0.44642857 0.50000000 0.00000000 1.0
0.42857143 0.50000000 0.00000000 1.0
0.41071429 0.50000000 0.00000000 1.0
0.39285714 0.50000000 0.00000000 1.0
0.37500000 0.50000000 0.00000000 1.0
0.35714286 0.50000000 0.00000000 1.0
0.33928571 0.50000000 0.00000000 1.0
0.32142857 0.50000000 0.00000000 1.0
0.30357143 0.50000000 0.00000000 1.0
0.28571429 0.50000000 0.00000000 1.0
0.26785714 0.50000000 0.00000000 1.0
0.25000000 0.50000000 0.00000000 1.0
0.23214286 0.50000000 0.00000000 1.0
0.21428571 0.50000000 0.00000000 1.0
0.19642857 0.50000000 0.00000000 1.0
0.17857143 0.50000000 0.00000000 1.0
0.16071429 0.50000000 0.00000000 1.0
0.14285714 0.50000000 0.00000000 1.0
0.12500000 0.50000000 0.00000000 1.0
0.10714286 0.50000000 0.00000000 1.0
0.08928571 0.50000000 0.00000000 1.0
0.07142857 0.50000000 0.00000000 1.0
0.05357143 0.50000000 0.00000000 1.0
0.03571429 0.50000000 0.00000000 1.0
0.01785714 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50410784 0.02738398 1.0
0.00000000 0.50821568 0.05476796 1.0
0.00000000 0.51232353 0.08215195 1.0
0.00000000 0.51643137 0.10953593 1.0
0.00000000 0.52053921 0.13691991 1.0
0.00000000 0.52464705 0.16430389 1.0
0.00000000 0.52875490 0.19168787 1.0
0.00000000 0.53286274 0.21907186 1.0
0.00000000 0.53697058 0.24645584 1.0
0.00000000 0.54107842 0.27383982 1.0
0.00000000 0.54518627 0.30122380 1.0
0.00000000 0.54929411 0.32860778 1.0
0.00000000 0.55340195 0.35599177 1.0
0.00000000 0.55750979 0.38337575 1.0
0.00000000 0.56161764 0.41075973 1.0
0.50000000 0.43838236 0.58924027 1.0
0.50000000 0.41530961 0.58454341 1.0
0.50000000 0.39223685 0.57984656 1.0
0.50000000 0.36916410 0.57514970 1.0
0.50000000 0.34609134 0.57045284 1.0
0.50000000 0.32301858 0.56575599 1.0
0.50000000 0.29994583 0.56105913 1.0
0.50000000 0.27687307 0.55636228 1.0
0.50000000 0.25380032 0.55166542 1.0
0.50000000 0.23072756 0.54696856 1.0
0.50000000 0.20765480 0.54227171 1.0
0.50000000 0.18458205 0.53757485 1.0
0.50000000 0.16150929 0.53287799 1.0
0.50000000 0.13843654 0.52818114 1.0
0.50000000 0.11536378 0.52348428 1.0
0.50000000 0.09229102 0.51878743 1.0
0.50000000 0.06921827 0.51409057 1.0
0.50000000 0.04614551 0.50939371 1.0
0.50000000 0.02307276 0.50469686 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.47368421 1.0
0.50000000 0.00000000 0.44736842 1.0
0.50000000 0.00000000 0.42105263 1.0
0.50000000 0.00000000 0.39473684 1.0
0.50000000 0.00000000 0.36842105 1.0
0.50000000 0.00000000 0.34210526 1.0
0.50000000 0.00000000 0.31578947 1.0
0.50000000 0.00000000 0.28947368 1.0
0.50000000 0.00000000 0.26315789 1.0
0.50000000 0.00000000 0.23684211 1.0
0.50000000 0.00000000 0.21052632 1.0
0.50000000 0.00000000 0.18421053 1.0
0.50000000 0.00000000 0.15789474 1.0
0.50000000 0.00000000 0.13157895 1.0
0.50000000 0.00000000 0.10526316 1.0
0.50000000 0.00000000 0.07894737 1.0
0.50000000 0.00000000 0.05263158 1.0
0.50000000 0.00000000 0.02631579 1.0
0.50000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.01785714 0.00000000 0.50000000 1.0
0.03571429 0.00000000 0.50000000 1.0
0.05357143 0.00000000 0.50000000 1.0
0.07142857 0.00000000 0.50000000 1.0
0.08928571 0.00000000 0.50000000 1.0
0.10714286 0.00000000 0.50000000 1.0
0.12500000 0.00000000 0.50000000 1.0
0.14285714 0.00000000 0.50000000 1.0
0.16071429 0.00000000 0.50000000 1.0
0.17857143 0.00000000 0.50000000 1.0
0.19642857 0.00000000 0.50000000 1.0
0.21428571 0.00000000 0.50000000 1.0
0.23214286 0.00000000 0.50000000 1.0
0.25000000 0.00000000 0.50000000 1.0
0.26785714 0.00000000 0.50000000 1.0
0.28571429 0.00000000 0.50000000 1.0
0.30357143 0.00000000 0.50000000 1.0
0.32142857 0.00000000 0.50000000 1.0
0.33928571 0.00000000 0.50000000 1.0
0.35714286 0.00000000 0.50000000 1.0
0.37500000 0.00000000 0.50000000 1.0
0.39285714 0.00000000 0.50000000 1.0
0.41071429 0.00000000 0.50000000 1.0
0.42857143 0.00000000 0.50000000 1.0
0.44642857 0.00000000 0.50000000 1.0
0.46428571 0.00000000 0.50000000 1.0
0.48214286 0.00000000 0.50000000 1.0
0.50000000 0.00000000 0.50000000 1.0