! Pwscf input file created with pymatgen.py
! Compound: SbSI
&control
calculation = 'bands'
prefix = 'SbSI'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 7.7478765548999995
celldm(2) = 2.0780487804878049
celldm(3) = 2.4707317073170736
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 12
ntyp = 3
ecutwfc = 54.00000000
ecutrho = 242.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-08
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
I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
308
0.00000000 0.00000000 0.00000000 1.0
0.01282051 0.00000000 0.00000000 1.0
0.02564103 0.00000000 0.00000000 1.0
0.03846154 0.00000000 0.00000000 1.0
0.05128205 0.00000000 0.00000000 1.0
0.06410256 0.00000000 0.00000000 1.0
0.07692308 0.00000000 0.00000000 1.0
0.08974359 0.00000000 0.00000000 1.0
0.10256410 0.00000000 0.00000000 1.0
0.11538462 0.00000000 0.00000000 1.0
0.12820513 0.00000000 0.00000000 1.0
0.14102564 0.00000000 0.00000000 1.0
0.15384615 0.00000000 0.00000000 1.0
0.16666667 0.00000000 0.00000000 1.0
0.17948718 0.00000000 0.00000000 1.0
0.19230769 0.00000000 0.00000000 1.0
0.20512821 0.00000000 0.00000000 1.0
0.21794872 0.00000000 0.00000000 1.0
0.23076923 0.00000000 0.00000000 1.0
0.24358974 0.00000000 0.00000000 1.0
0.25641026 0.00000000 0.00000000 1.0
0.26923077 0.00000000 0.00000000 1.0
0.28205128 0.00000000 0.00000000 1.0
0.29487179 0.00000000 0.00000000 1.0
0.30769231 0.00000000 0.00000000 1.0
0.32051282 0.00000000 0.00000000 1.0
0.33333333 0.00000000 0.00000000 1.0
0.34615385 0.00000000 0.00000000 1.0
0.35897436 0.00000000 0.00000000 1.0
0.37179487 0.00000000 0.00000000 1.0
0.38461538 0.00000000 0.00000000 1.0
0.39743590 0.00000000 0.00000000 1.0
0.41025641 0.00000000 0.00000000 1.0
0.42307692 0.00000000 0.00000000 1.0
0.43589744 0.00000000 0.00000000 1.0
0.44871795 0.00000000 0.00000000 1.0
0.46153846 0.00000000 0.00000000 1.0
0.47435897 0.00000000 0.00000000 1.0
0.48717949 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.02631579 0.00000000 1.0
0.50000000 0.05263158 0.00000000 1.0
0.50000000 0.07894737 0.00000000 1.0
0.50000000 0.10526316 0.00000000 1.0
0.50000000 0.13157895 0.00000000 1.0
0.50000000 0.15789474 0.00000000 1.0
0.50000000 0.18421053 0.00000000 1.0
0.50000000 0.21052632 0.00000000 1.0
0.50000000 0.23684211 0.00000000 1.0
0.50000000 0.26315789 0.00000000 1.0
0.50000000 0.28947368 0.00000000 1.0
0.50000000 0.31578947 0.00000000 1.0
0.50000000 0.34210526 0.00000000 1.0
0.50000000 0.36842105 0.00000000 1.0
0.50000000 0.39473684 0.00000000 1.0
0.50000000 0.42105263 0.00000000 1.0
0.50000000 0.44736842 0.00000000 1.0
0.50000000 0.47368421 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.48717949 0.50000000 0.00000000 1.0
0.47435897 0.50000000 0.00000000 1.0
0.46153846 0.50000000 0.00000000 1.0
0.44871795 0.50000000 0.00000000 1.0
0.43589744 0.50000000 0.00000000 1.0
0.42307692 0.50000000 0.00000000 1.0
0.41025641 0.50000000 0.00000000 1.0
0.39743590 0.50000000 0.00000000 1.0
0.38461538 0.50000000 0.00000000 1.0
0.37179487 0.50000000 0.00000000 1.0
0.35897436 0.50000000 0.00000000 1.0
0.34615385 0.50000000 0.00000000 1.0
0.33333333 0.50000000 0.00000000 1.0
0.32051282 0.50000000 0.00000000 1.0
0.30769231 0.50000000 0.00000000 1.0
0.29487179 0.50000000 0.00000000 1.0
0.28205128 0.50000000 0.00000000 1.0
0.26923077 0.50000000 0.00000000 1.0
0.25641026 0.50000000 0.00000000 1.0
0.24358974 0.50000000 0.00000000 1.0
0.23076923 0.50000000 0.00000000 1.0
0.21794872 0.50000000 0.00000000 1.0
0.20512821 0.50000000 0.00000000 1.0
0.19230769 0.50000000 0.00000000 1.0
0.17948718 0.50000000 0.00000000 1.0
0.16666667 0.50000000 0.00000000 1.0
0.15384615 0.50000000 0.00000000 1.0
0.14102564 0.50000000 0.00000000 1.0
0.12820513 0.50000000 0.00000000 1.0
0.11538462 0.50000000 0.00000000 1.0
0.10256410 0.50000000 0.00000000 1.0
0.08974359 0.50000000 0.00000000 1.0
0.07692308 0.50000000 0.00000000 1.0
0.06410256 0.50000000 0.00000000 1.0
0.05128205 0.50000000 0.00000000 1.0
0.03846154 0.50000000 0.00000000 1.0
0.02564103 0.50000000 0.00000000 1.0
0.01282051 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.47368421 0.00000000 1.0
0.00000000 0.44736842 0.00000000 1.0
0.00000000 0.42105263 0.00000000 1.0
0.00000000 0.39473684 0.00000000 1.0
0.00000000 0.36842105 0.00000000 1.0
0.00000000 0.34210526 0.00000000 1.0
0.00000000 0.31578947 0.00000000 1.0
0.00000000 0.28947368 0.00000000 1.0
0.00000000 0.26315789 0.00000000 1.0
0.00000000 0.23684211 0.00000000 1.0
0.00000000 0.21052632 0.00000000 1.0
0.00000000 0.18421053 0.00000000 1.0
0.00000000 0.15789474 0.00000000 1.0
0.00000000 0.13157895 0.00000000 1.0
0.00000000 0.10526316 0.00000000 1.0
0.00000000 0.07894737 0.00000000 1.0
0.00000000 0.05263158 0.00000000 1.0
0.00000000 0.02631579 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.03125000 1.0
0.00000000 0.00000000 0.06250000 1.0
-0.00000000 0.00000000 0.09375000 1.0
0.00000000 0.00000000 0.12500000 1.0
0.00000000 0.00000000 0.15625000 1.0
-0.00000000 0.00000000 0.18750000 1.0
0.00000000 0.00000000 0.21875000 1.0
0.00000000 0.00000000 0.25000000 1.0
0.00000000 0.00000000 0.28125000 1.0
0.00000000 0.00000000 0.31250000 1.0
0.00000000 0.00000000 0.34375000 1.0
-0.00000000 0.00000000 0.37500000 1.0
-0.00000000 0.00000000 0.40625000 1.0
0.00000000 0.00000000 0.43750000 1.0
-0.00000000 -0.00000000 0.46875000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.01282051 0.00000000 0.50000000 1.0
0.02564103 -0.00000000 0.50000000 1.0
0.03846154 -0.00000000 0.50000000 1.0
0.05128205 0.00000000 0.50000000 1.0
0.06410256 0.00000000 0.50000000 1.0
0.07692308 0.00000000 0.50000000 1.0
0.08974359 -0.00000000 0.50000000 1.0
0.10256410 0.00000000 0.50000000 1.0
0.11538462 0.00000000 0.50000000 1.0
0.12820513 -0.00000000 0.50000000 1.0
0.14102564 0.00000000 0.50000000 1.0
0.15384615 0.00000000 0.50000000 1.0
0.16666667 0.00000000 0.50000000 1.0
0.17948718 0.00000000 0.50000000 1.0
0.19230769 0.00000000 0.50000000 1.0
0.20512821 0.00000000 0.50000000 1.0
0.21794872 0.00000000 0.50000000 1.0
0.23076923 0.00000000 0.50000000 1.0
0.24358974 0.00000000 0.50000000 1.0
0.25641026 0.00000000 0.50000000 1.0
0.26923077 0.00000000 0.50000000 1.0
0.28205128 0.00000000 0.50000000 1.0
0.29487179 0.00000000 0.50000000 1.0
0.30769231 0.00000000 0.50000000 1.0
0.32051282 0.00000000 0.50000000 1.0
0.33333333 0.00000000 0.50000000 1.0
0.34615385 0.00000000 0.50000000 1.0
0.35897436 -0.00000000 0.50000000 1.0
0.37179487 0.00000000 0.50000000 1.0
0.38461538 0.00000000 0.50000000 1.0
0.39743590 0.00000000 0.50000000 1.0
0.41025641 0.00000000 0.50000000 1.0
0.42307692 0.00000000 0.50000000 1.0
0.43589744 0.00000000 0.50000000 1.0
0.44871795 0.00000000 0.50000000 1.0
0.46153846 0.00000000 0.50000000 1.0
0.47435897 0.00000000 0.50000000 1.0
0.48717949 0.00000000 0.50000000 1.0
0.50000000 -0.00000000 0.50000000 1.0
0.50000000 -0.00000000 0.50000000 1.0
0.50000000 0.02631579 0.50000000 1.0
0.50000000 0.05263158 0.50000000 1.0
0.50000000 0.07894737 0.50000000 1.0
0.50000000 0.10526316 0.50000000 1.0
0.50000000 0.13157895 0.50000000 1.0
0.50000000 0.15789474 0.50000000 1.0
0.50000000 0.18421053 0.50000000 1.0
0.50000000 0.21052632 0.50000000 1.0
0.50000000 0.23684211 0.50000000 1.0
0.50000000 0.26315789 0.50000000 1.0
0.50000000 0.28947368 0.50000000 1.0
0.50000000 0.31578947 0.50000000 1.0
0.50000000 0.34210526 0.50000000 1.0
0.50000000 0.36842105 0.50000000 1.0
0.50000000 0.39473684 0.50000000 1.0
0.50000000 0.42105263 0.50000000 1.0
0.50000000 0.44736842 0.50000000 1.0
0.50000000 0.47368421 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.48717949 0.50000000 0.50000000 1.0
0.47435897 0.50000000 0.50000000 1.0
0.46153846 0.50000000 0.50000000 1.0
0.44871795 0.50000000 0.50000000 1.0
0.43589744 0.50000000 0.50000000 1.0
0.42307692 0.50000000 0.50000000 1.0
0.41025641 0.50000000 0.50000000 1.0
0.39743590 0.50000000 0.50000000 1.0
0.38461538 0.50000000 0.50000000 1.0
0.37179487 0.50000000 0.50000000 1.0
0.35897436 0.50000000 0.50000000 1.0
0.34615385 0.50000000 0.50000000 1.0
0.33333333 0.50000000 0.50000000 1.0
0.32051282 0.50000000 0.50000000 1.0
0.30769231 0.50000000 0.50000000 1.0
0.29487179 0.50000000 0.50000000 1.0
0.28205128 0.50000000 0.50000000 1.0
0.26923077 0.50000000 0.50000000 1.0
0.25641026 0.50000000 0.50000000 1.0
0.24358974 0.50000000 0.50000000 1.0
0.23076923 0.50000000 0.50000000 1.0
0.21794872 0.50000000 0.50000000 1.0
0.20512821 0.50000000 0.50000000 1.0
0.19230769 0.50000000 0.50000000 1.0
0.17948718 0.50000000 0.50000000 1.0
0.16666667 0.50000000 0.50000000 1.0
0.15384615 0.50000000 0.50000000 1.0
0.14102564 0.50000000 0.50000000 1.0
0.12820513 0.50000000 0.50000000 1.0
0.11538462 0.50000000 0.50000000 1.0
0.10256410 0.50000000 0.50000000 1.0
0.08974359 0.50000000 0.50000000 1.0
0.07692308 0.50000000 0.50000000 1.0
0.06410256 0.50000000 0.50000000 1.0
0.05128205 0.50000000 0.50000000 1.0
0.03846154 0.50000000 0.50000000 1.0
0.02564103 0.50000000 0.50000000 1.0
0.01282051 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.47368421 0.50000000 1.0
0.00000000 0.44736842 0.50000000 1.0
0.00000000 0.42105263 0.50000000 1.0
0.00000000 0.39473684 0.50000000 1.0
0.00000000 0.36842105 0.50000000 1.0
0.00000000 0.34210526 0.50000000 1.0
0.00000000 0.31578947 0.50000000 1.0
0.00000000 0.28947368 0.50000000 1.0
0.00000000 0.26315789 0.50000000 1.0
0.00000000 0.23684211 0.50000000 1.0
0.00000000 0.21052632 0.50000000 1.0
0.00000000 0.18421053 0.50000000 1.0
0.00000000 0.15789474 0.50000000 1.0
0.00000000 0.13157895 0.50000000 1.0
0.00000000 0.10526316 0.50000000 1.0
0.00000000 0.07894737 0.50000000 1.0
0.00000000 0.05263158 0.50000000 1.0
0.00000000 0.02631579 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.03125000 1.0
0.00000000 0.50000000 0.06250000 1.0
-0.00000000 0.50000000 0.09375000 1.0
0.00000000 0.50000000 0.12500000 1.0
0.00000000 0.50000000 0.15625000 1.0
-0.00000000 0.50000000 0.18750000 1.0
0.00000000 0.50000000 0.21875000 1.0
0.00000000 0.50000000 0.25000000 1.0
0.00000000 0.50000000 0.28125000 1.0
0.00000000 0.50000000 0.31250000 1.0
0.00000000 0.50000000 0.34375000 1.0
-0.00000000 0.50000000 0.37500000 1.0
-0.00000000 0.50000000 0.40625000 1.0
0.00000000 0.50000000 0.43750000 1.0
-0.00000000 0.50000000 0.46875000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.50000000 -0.00000000 0.50000000 1.0
0.50000000 -0.00000000 0.46875000 1.0
0.50000000 0.00000000 0.43750000 1.0
0.50000000 0.00000000 0.40625000 1.0
0.50000000 0.00000000 0.37500000 1.0
0.50000000 0.00000000 0.34375000 1.0
0.50000000 0.00000000 0.31250000 1.0
0.50000000 -0.00000000 0.28125000 1.0
0.50000000 -0.00000000 0.25000000 1.0
0.50000000 0.00000000 0.21875000 1.0
0.50000000 0.00000000 0.18750000 1.0
0.50000000 0.00000000 0.15625000 1.0
0.50000000 -0.00000000 0.12500000 1.0
0.50000000 -0.00000000 0.09375000 1.0
0.50000000 0.00000000 0.06250000 1.0
0.50000000 0.00000000 0.03125000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.03125000 1.0
0.50000000 0.50000000 0.06250000 1.0
0.50000000 0.50000000 0.09375000 1.0
0.50000000 0.50000000 0.12500000 1.0
0.50000000 0.50000000 0.15625000 1.0
0.50000000 0.50000000 0.18750000 1.0
0.50000000 0.50000000 0.21875000 1.0
0.50000000 0.50000000 0.25000000 1.0
0.50000000 0.50000000 0.28125000 1.0
0.50000000 0.50000000 0.31250000 1.0
0.50000000 0.50000000 0.34375000 1.0
0.50000000 0.50000000 0.37500000 1.0
0.50000000 0.50000000 0.40625000 1.0
0.50000000 0.50000000 0.43750000 1.0
0.50000000 0.50000000 0.46875000 1.0
0.50000000 0.50000000 0.50000000 1.0