! Pwscf input file created with ciftopw.py ! Compound: ICl &control calculation = 'bands' prefix = 'ICl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8736983075999998 celldm(2) = 0.9009523809523808 celldm(3) = 1.0574999999999999 celldm(4) = 0.0235597648336099 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Cl 35.4530 Cl.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 184 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02334457 0.50064556 1.0 0.00000000 0.04668915 0.50129112 1.0 0.00000000 0.07003372 0.50193667 1.0 0.00000000 0.09337830 0.50258223 1.0 0.00000000 0.11672287 0.50322779 1.0 0.00000000 0.14006745 0.50387335 1.0 0.00000000 0.16341202 0.50451891 1.0 0.00000000 0.18675660 0.50516447 1.0 0.00000000 0.21010117 0.50581002 1.0 0.00000000 0.23344575 0.50645558 1.0 0.00000000 0.25679032 0.50710114 1.0 0.00000000 0.28013490 0.50774670 1.0 0.00000000 0.30347947 0.50839226 1.0 0.00000000 0.32682405 0.50903782 1.0 0.00000000 0.35016862 0.50968337 1.0 0.00000000 0.37351320 0.51032893 1.0 0.00000000 0.39685777 0.51097449 1.0 0.00000000 0.42020235 0.51162005 1.0 0.00000000 0.44354692 0.51226561 1.0 0.00000000 0.46689150 0.51291117 1.0 0.00000000 0.49023607 0.51355672 1.0 0.00000000 0.49023607 0.51355672 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50976393 0.48644328 1.0 0.50000000 0.50976393 0.48644328 1.0 0.50000000 0.50922149 0.45941865 1.0 0.50000000 0.50867905 0.43239402 1.0 0.50000000 0.50813661 0.40536940 1.0 0.50000000 0.50759417 0.37834477 1.0 0.50000000 0.50705173 0.35132014 1.0 0.50000000 0.50650929 0.32429552 1.0 0.50000000 0.50596685 0.29727089 1.0 0.50000000 0.50542441 0.27024626 1.0 0.50000000 0.50488196 0.24322164 1.0 0.50000000 0.50433952 0.21619701 1.0 0.50000000 0.50379708 0.18917239 1.0 0.50000000 0.50325464 0.16214776 1.0 0.50000000 0.50271220 0.13512313 1.0 0.50000000 0.50216976 0.10809851 1.0 0.50000000 0.50162732 0.08107388 1.0 0.50000000 0.50108488 0.05404925 1.0 0.50000000 0.50054244 0.02702463 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.47368421 0.50000000 -0.00000000 1.0 0.44736842 0.50000000 -0.00000000 1.0 0.42105263 0.50000000 -0.00000000 1.0 0.39473684 0.50000000 -0.00000000 1.0 0.36842105 0.50000000 -0.00000000 1.0 0.34210526 0.50000000 -0.00000000 1.0 0.31578947 0.50000000 -0.00000000 1.0 0.28947368 0.50000000 -0.00000000 1.0 0.26315789 0.50000000 -0.00000000 1.0 0.23684211 0.50000000 -0.00000000 1.0 0.21052632 0.50000000 -0.00000000 1.0 0.18421053 0.50000000 -0.00000000 1.0 0.15789474 0.50000000 -0.00000000 1.0 0.13157895 0.50000000 -0.00000000 1.0 0.10526316 0.50000000 -0.00000000 1.0 0.07894737 0.50000000 -0.00000000 1.0 0.05263158 0.50000000 -0.00000000 1.0 0.02631579 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50054244 0.02702463 1.0 0.00000000 0.50108488 0.05404925 1.0 0.00000000 0.50162732 0.08107388 1.0 0.00000000 0.50216976 0.10809851 1.0 0.00000000 0.50271220 0.13512313 1.0 0.00000000 0.50325464 0.16214776 1.0 0.00000000 0.50379708 0.18917239 1.0 0.00000000 0.50433952 0.21619701 1.0 0.00000000 0.50488196 0.24322164 1.0 0.00000000 0.50542441 0.27024626 1.0 0.00000000 0.50596685 0.29727089 1.0 0.00000000 0.50650929 0.32429552 1.0 0.00000000 0.50705173 0.35132014 1.0 0.00000000 0.50759417 0.37834477 1.0 0.00000000 0.50813661 0.40536940 1.0 0.00000000 0.50867905 0.43239402 1.0 0.00000000 0.50922149 0.45941865 1.0 0.00000000 0.50976393 0.48644328 1.0 0.50000000 0.49023607 0.51355672 1.0 0.50000000 0.46689150 0.51291117 1.0 0.50000000 0.44354692 0.51226561 1.0 0.50000000 0.42020235 0.51162005 1.0 0.50000000 0.39685777 0.51097449 1.0 0.50000000 0.37351320 0.51032893 1.0 0.50000000 0.35016862 0.50968337 1.0 0.50000000 0.32682405 0.50903782 1.0 0.50000000 0.30347947 0.50839226 1.0 0.50000000 0.28013490 0.50774670 1.0 0.50000000 0.25679032 0.50710114 1.0 0.50000000 0.23344575 0.50645558 1.0 0.50000000 0.21010117 0.50581002 1.0 0.50000000 0.18675660 0.50516447 1.0 0.50000000 0.16341202 0.50451891 1.0 0.50000000 0.14006745 0.50387335 1.0 0.50000000 0.11672287 0.50322779 1.0 0.50000000 0.09337830 0.50258223 1.0 0.50000000 0.07003372 0.50193667 1.0 0.50000000 0.04668915 0.50129112 1.0 0.50000000 0.02334457 0.50064556 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02631579 0.00000000 0.50000000 1.0 0.05263158 0.00000000 0.50000000 1.0 0.07894737 0.00000000 0.50000000 1.0 0.10526316 0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.15789474 0.00000000 0.50000000 1.0 0.18421053 0.00000000 0.50000000 1.0 0.21052632 0.00000000 0.50000000 1.0 0.23684211 0.00000000 0.50000000 1.0 0.26315789 0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.31578947 0.00000000 0.50000000 1.0 0.34210526 0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.39473684 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.47368421 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0