! Pwscf input file created with ciftopw.py ! Compound: CdSb6(S2I)4 &control calculation = 'bands' prefix = 'CdSb6xS2Ix4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7311936540438033 celldm(2) = 1.2196136866503313 celldm(3) = 1.2266324519424967 celldm(4) = 0.0155328056799652 celldm(5) = -0.3260808819214132 celldm(6) = -0.1037630249963108 nat = 19 ntyp = 4 ecutwfc = 40.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.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.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 178 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.44444444 -0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 -0.36111111 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.30555556 -0.00000000 1.0 0.00000000 -0.27777778 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22222222 0.00000000 1.0 0.00000000 -0.19444444 -0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.13888889 0.00000000 1.0 0.00000000 -0.11111111 -0.00000000 1.0 0.00000000 -0.08333333 0.00000000 1.0 0.00000000 -0.05555556 -0.00000000 1.0 0.00000000 -0.02777778 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.15217391 0.00000000 0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.19565217 0.00000000 0.00000000 1.0 0.21739130 0.00000000 0.00000000 1.0 0.23913043 0.00000000 0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.30434783 0.00000000 0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.39130435 0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.47826087 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48214286 -0.48214286 0.00000000 1.0 0.46428571 -0.46428571 0.00000000 1.0 0.44642857 -0.44642857 0.00000000 1.0 0.42857143 -0.42857143 0.00000000 1.0 0.41071429 -0.41071429 0.00000000 1.0 0.39285714 -0.39285714 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.35714286 -0.35714286 0.00000000 1.0 0.33928571 -0.33928571 0.00000000 1.0 0.32142857 -0.32142857 0.00000000 1.0 0.30357143 -0.30357143 0.00000000 1.0 0.28571429 -0.28571429 -0.00000000 1.0 0.26785714 -0.26785714 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23214286 -0.23214286 0.00000000 1.0 0.21428571 -0.21428571 0.00000000 1.0 0.19642857 -0.19642857 0.00000000 1.0 0.17857143 -0.17857143 0.00000000 1.0 0.16071429 -0.16071429 -0.00000000 1.0 0.14285714 -0.14285714 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10714286 -0.10714286 -0.00000000 1.0 0.08928571 -0.08928571 0.00000000 1.0 0.07142857 -0.07142857 -0.00000000 1.0 0.05357143 -0.05357143 0.00000000 1.0 0.03571429 -0.03571429 -0.00000000 1.0 0.01785714 -0.01785714 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02000000 0.00000000 0.02000000 1.0 -0.04000000 0.00000000 0.04000000 1.0 -0.06000000 -0.00000000 0.06000000 1.0 -0.08000000 0.00000000 0.08000000 1.0 -0.10000000 -0.00000000 0.10000000 1.0 -0.12000000 -0.00000000 0.12000000 1.0 -0.14000000 -0.00000000 0.14000000 1.0 -0.16000000 0.00000000 0.16000000 1.0 -0.18000000 -0.00000000 0.18000000 1.0 -0.20000000 -0.00000000 0.20000000 1.0 -0.22000000 -0.00000000 0.22000000 1.0 -0.24000000 -0.00000000 0.24000000 1.0 -0.26000000 -0.00000000 0.26000000 1.0 -0.28000000 -0.00000000 0.28000000 1.0 -0.30000000 0.00000000 0.30000000 1.0 -0.32000000 0.00000000 0.32000000 1.0 -0.34000000 -0.00000000 0.34000000 1.0 -0.36000000 -0.00000000 0.36000000 1.0 -0.38000000 -0.00000000 0.38000000 1.0 -0.40000000 -0.00000000 0.40000000 1.0 -0.42000000 -0.00000000 0.42000000 1.0 -0.44000000 -0.00000000 0.44000000 1.0 -0.46000000 -0.00000000 0.46000000 1.0 -0.48000000 -0.00000000 0.48000000 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48437500 -0.48437500 0.48437500 1.0 -0.46875000 -0.46875000 0.46875000 1.0 -0.45312500 -0.45312500 0.45312500 1.0 -0.43750000 -0.43750000 0.43750000 1.0 -0.42187500 -0.42187500 0.42187500 1.0 -0.40625000 -0.40625000 0.40625000 1.0 -0.39062500 -0.39062500 0.39062500 1.0 -0.37500000 -0.37500000 0.37500000 1.0 -0.35937500 -0.35937500 0.35937500 1.0 -0.34375000 -0.34375000 0.34375000 1.0 -0.32812500 -0.32812500 0.32812500 1.0 -0.31250000 -0.31250000 0.31250000 1.0 -0.29687500 -0.29687500 0.29687500 1.0 -0.28125000 -0.28125000 0.28125000 1.0 -0.26562500 -0.26562500 0.26562500 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23437500 -0.23437500 0.23437500 1.0 -0.21875000 -0.21875000 0.21875000 1.0 -0.20312500 -0.20312500 0.20312500 1.0 -0.18750000 -0.18750000 0.18750000 1.0 -0.17187500 -0.17187500 0.17187500 1.0 -0.15625000 -0.15625000 0.15625000 1.0 -0.14062500 -0.14062500 0.14062500 1.0 -0.12500000 -0.12500000 0.12500000 1.0 -0.10937500 -0.10937500 0.10937500 1.0 -0.09375000 -0.09375000 0.09375000 1.0 -0.07812500 -0.07812500 0.07812500 1.0 -0.06250000 -0.06250000 0.06250000 1.0 -0.04687500 -0.04687500 0.04687500 1.0 -0.03125000 -0.03125000 0.03125000 1.0 -0.01562500 -0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 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 -0.50000000 0.50000000 1.0 0.00000000 -0.48076923 0.48076923 1.0 0.00000000 -0.46153846 0.46153846 1.0 0.00000000 -0.44230769 0.44230769 1.0 0.00000000 -0.42307692 0.42307692 1.0 0.00000000 -0.40384615 0.40384615 1.0 0.00000000 -0.38461538 0.38461538 1.0 0.00000000 -0.36538462 0.36538462 1.0 0.00000000 -0.34615385 0.34615385 1.0 0.00000000 -0.32692308 0.32692308 1.0 0.00000000 -0.30769231 0.30769231 1.0 0.00000000 -0.28846154 0.28846154 1.0 0.00000000 -0.26923077 0.26923077 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23076923 0.23076923 1.0 0.00000000 -0.21153846 0.21153846 1.0 0.00000000 -0.19230769 0.19230769 1.0 0.00000000 -0.17307692 0.17307692 1.0 0.00000000 -0.15384615 0.15384615 1.0 0.00000000 -0.13461538 0.13461538 1.0 0.00000000 -0.11538462 0.11538462 1.0 0.00000000 -0.09615385 0.09615385 1.0 0.00000000 -0.07692308 0.07692308 1.0 0.00000000 -0.05769231 0.05769231 1.0 0.00000000 -0.03846154 0.03846154 1.0 0.00000000 -0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0