! Pwscf input file created with ciftopw.py ! Compound: I &control calculation = 'bands' prefix = 'I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1756861298614112 celldm(2) = 1.0000000000000002 celldm(3) = 2.0973483782764002 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5601358273468933 nat = 4 ntyp = 1 ecutwfc = 37.00000000 ecutrho = 155.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.00712189 0.00712189 0.00000000 1.0 0.01424377 0.01424377 0.00000000 1.0 0.02136566 0.02136566 0.00000000 1.0 0.02848755 0.02848755 0.00000000 1.0 0.03560944 0.03560944 0.00000000 1.0 0.04273132 0.04273132 0.00000000 1.0 0.04985321 0.04985321 0.00000000 1.0 0.05697510 0.05697510 0.00000000 1.0 0.06409698 0.06409698 0.00000000 1.0 0.07121887 0.07121887 0.00000000 1.0 0.07834076 0.07834076 0.00000000 1.0 0.08546264 0.08546264 0.00000000 1.0 0.09258453 0.09258453 0.00000000 1.0 0.09970642 0.09970642 0.00000000 1.0 0.10682831 0.10682831 0.00000000 1.0 0.11395019 0.11395019 0.00000000 1.0 0.12107208 0.12107208 0.00000000 1.0 0.12819397 0.12819397 0.00000000 1.0 0.13531585 0.13531585 0.00000000 1.0 0.14243774 0.14243774 0.00000000 1.0 0.14955963 0.14955963 0.00000000 1.0 0.15668151 0.15668151 0.00000000 1.0 0.16380340 0.16380340 0.00000000 1.0 0.17092529 0.17092529 0.00000000 1.0 0.17804718 0.17804718 0.00000000 1.0 0.18516906 0.18516906 0.00000000 1.0 0.19229095 0.19229095 0.00000000 1.0 0.19941284 0.19941284 0.00000000 1.0 0.20653472 0.20653472 0.00000000 1.0 0.21365661 0.21365661 0.00000000 1.0 0.22077850 0.22077850 0.00000000 1.0 0.22790038 0.22790038 0.00000000 1.0 0.23502227 0.23502227 0.00000000 1.0 0.24214416 0.24214416 0.00000000 1.0 0.24926605 0.24926605 0.00000000 1.0 0.25638793 0.25638793 0.00000000 1.0 0.26350982 0.26350982 0.00000000 1.0 0.27063171 0.27063171 0.00000000 1.0 0.27775359 0.27775359 0.00000000 1.0 0.28487548 0.28487548 0.00000000 1.0 0.29199737 0.29199737 0.00000000 1.0 0.29911926 0.29911926 0.00000000 1.0 0.30624114 0.30624114 0.00000000 1.0 0.31336303 0.31336303 0.00000000 1.0 0.32048492 0.32048492 0.00000000 1.0 0.32048492 0.32048492 0.00000000 1.0 0.30522373 0.32903325 0.00000000 1.0 0.28996254 0.33758159 0.00000000 1.0 0.27470136 0.34612993 0.00000000 1.0 0.25944017 0.35467827 0.00000000 1.0 0.24417898 0.36322660 0.00000000 1.0 0.22891780 0.37177494 0.00000000 1.0 0.21365661 0.38032328 0.00000000 1.0 0.19839542 0.38887161 0.00000000 1.0 0.18313424 0.39741995 0.00000000 1.0 0.16787305 0.40596829 0.00000000 1.0 0.15261186 0.41451663 0.00000000 1.0 0.13735068 0.42306496 0.00000000 1.0 0.12208949 0.43161330 0.00000000 1.0 0.10682831 0.44016164 0.00000000 1.0 0.09156712 0.44870998 0.00000000 1.0 0.07630593 0.45725831 0.00000000 1.0 0.06104475 0.46580665 0.00000000 1.0 0.04578356 0.47435499 0.00000000 1.0 0.03052237 0.48290333 0.00000000 1.0 0.01526119 0.49145166 0.00000000 1.0 0.00000000 0.50000000 0.00000000 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 -0.00000000 0.50000000 0.50000000 1.0 0.01526119 0.49145166 0.50000000 1.0 0.03052237 0.48290333 0.50000000 1.0 0.04578356 0.47435499 0.50000000 1.0 0.06104475 0.46580665 0.50000000 1.0 0.07630593 0.45725831 0.50000000 1.0 0.09156712 0.44870998 0.50000000 1.0 0.10682831 0.44016164 0.50000000 1.0 0.12208949 0.43161330 0.50000000 1.0 0.13735068 0.42306496 0.50000000 1.0 0.15261186 0.41451663 0.50000000 1.0 0.16787305 0.40596829 0.50000000 1.0 0.18313424 0.39741995 0.50000000 1.0 0.19839542 0.38887161 0.50000000 1.0 0.21365661 0.38032328 0.50000000 1.0 0.22891780 0.37177494 0.50000000 1.0 0.24417898 0.36322660 0.50000000 1.0 0.25944017 0.35467827 0.50000000 1.0 0.27470136 0.34612993 0.50000000 1.0 0.28996254 0.33758159 0.50000000 1.0 0.30522373 0.32903325 0.50000000 1.0 0.32048492 0.32048492 0.50000000 1.0 0.32048492 0.32048492 0.50000000 1.0 0.31336303 0.31336303 0.50000000 1.0 0.30624114 0.30624114 0.50000000 1.0 0.29911926 0.29911926 0.50000000 1.0 0.29199737 0.29199737 0.50000000 1.0 0.28487548 0.28487548 0.50000000 1.0 0.27775359 0.27775359 0.50000000 1.0 0.27063171 0.27063171 0.50000000 1.0 0.26350982 0.26350982 0.50000000 1.0 0.25638793 0.25638793 0.50000000 1.0 0.24926605 0.24926605 0.50000000 1.0 0.24214416 0.24214416 0.50000000 1.0 0.23502227 0.23502227 0.50000000 1.0 0.22790038 0.22790038 0.50000000 1.0 0.22077850 0.22077850 0.50000000 1.0 0.21365661 0.21365661 0.50000000 1.0 0.20653472 0.20653472 0.50000000 1.0 0.19941284 0.19941284 0.50000000 1.0 0.19229095 0.19229095 0.50000000 1.0 0.18516906 0.18516906 0.50000000 1.0 0.17804718 0.17804718 0.50000000 1.0 0.17092529 0.17092529 0.50000000 1.0 0.16380340 0.16380340 0.50000000 1.0 0.15668151 0.15668151 0.50000000 1.0 0.14955963 0.14955963 0.50000000 1.0 0.14243774 0.14243774 0.50000000 1.0 0.13531585 0.13531585 0.50000000 1.0 0.12819397 0.12819397 0.50000000 1.0 0.12107208 0.12107208 0.50000000 1.0 0.11395019 0.11395019 0.50000000 1.0 0.10682831 0.10682831 0.50000000 1.0 0.09970642 0.09970642 0.50000000 1.0 0.09258453 0.09258453 0.50000000 1.0 0.08546264 0.08546264 0.50000000 1.0 0.07834076 0.07834076 0.50000000 1.0 0.07121887 0.07121887 0.50000000 1.0 0.06409698 0.06409698 0.50000000 1.0 0.05697510 0.05697510 0.50000000 1.0 0.04985321 0.04985321 0.50000000 1.0 0.04273132 0.04273132 0.50000000 1.0 0.03560944 0.03560944 0.50000000 1.0 0.02848755 0.02848755 0.50000000 1.0 0.02136566 0.02136566 0.50000000 1.0 0.01424377 0.01424377 0.50000000 1.0 0.00712189 0.00712189 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 -0.00000000 0.43750000 1.0 0.00000000 -0.00000000 0.40625000 1.0 0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.34375000 1.0 -0.00000000 0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.21875000 1.0 0.00000000 -0.00000000 0.18750000 1.0 0.00000000 -0.00000000 0.15625000 1.0 -0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.09375000 1.0 -0.00000000 0.00000000 0.06250000 1.0 0.00000000 -0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01351351 0.01351351 0.00000000 1.0 -0.02702703 0.02702703 0.00000000 1.0 -0.04054054 0.04054054 0.00000000 1.0 -0.05405405 0.05405405 0.00000000 1.0 -0.06756757 0.06756757 0.00000000 1.0 -0.08108108 0.08108108 0.00000000 1.0 -0.09459459 0.09459459 0.00000000 1.0 -0.10810811 0.10810811 0.00000000 1.0 -0.12162162 0.12162162 0.00000000 1.0 -0.13513514 0.13513514 0.00000000 1.0 -0.14864865 0.14864865 0.00000000 1.0 -0.16216216 0.16216216 0.00000000 1.0 -0.17567568 0.17567568 0.00000000 1.0 -0.18918919 0.18918919 0.00000000 1.0 -0.20270270 0.20270270 0.00000000 1.0 -0.21621622 0.21621622 0.00000000 1.0 -0.22972973 0.22972973 0.00000000 1.0 -0.24324324 0.24324324 0.00000000 1.0 -0.25675676 0.25675676 0.00000000 1.0 -0.27027027 0.27027027 0.00000000 1.0 -0.28378378 0.28378378 0.00000000 1.0 -0.29729730 0.29729730 0.00000000 1.0 -0.31081081 0.31081081 0.00000000 1.0 -0.32432432 0.32432432 0.00000000 1.0 -0.33783784 0.33783784 0.00000000 1.0 -0.35135135 0.35135135 0.00000000 1.0 -0.36486486 0.36486486 0.00000000 1.0 -0.37837838 0.37837838 0.00000000 1.0 -0.39189189 0.39189189 0.00000000 1.0 -0.40540541 0.40540541 0.00000000 1.0 -0.41891892 0.41891892 0.00000000 1.0 -0.43243243 0.43243243 0.00000000 1.0 -0.44594595 0.44594595 0.00000000 1.0 -0.45945946 0.45945946 0.00000000 1.0 -0.47297297 0.47297297 0.00000000 1.0 -0.48648649 0.48648649 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49281940 0.50718060 0.00000000 1.0 -0.48563879 0.51436121 0.00000000 1.0 -0.47845819 0.52154181 0.00000000 1.0 -0.47127759 0.52872241 0.00000000 1.0 -0.46409698 0.53590302 0.00000000 1.0 -0.45691638 0.54308362 0.00000000 1.0 -0.44973578 0.55026422 0.00000000 1.0 -0.44255517 0.55744483 0.00000000 1.0 -0.43537457 0.56462543 0.00000000 1.0 -0.42819397 0.57180603 0.00000000 1.0 -0.42101336 0.57898664 0.00000000 1.0 -0.41383276 0.58616724 0.00000000 1.0 -0.40665216 0.59334784 0.00000000 1.0 -0.39947155 0.60052845 0.00000000 1.0 -0.39229095 0.60770905 0.00000000 1.0 -0.38511035 0.61488965 0.00000000 1.0 -0.37792974 0.62207026 0.00000000 1.0 -0.37074914 0.62925086 0.00000000 1.0 -0.36356854 0.63643146 0.00000000 1.0 -0.35638793 0.64361207 0.00000000 1.0 -0.34920733 0.65079267 0.00000000 1.0 -0.34202673 0.65797327 0.00000000 1.0 -0.33484612 0.66515388 0.00000000 1.0 -0.32766552 0.67233448 0.00000000 1.0 -0.32048492 0.67951508 0.00000000 1.0 -0.32048492 0.67951508 0.00000000 1.0 -0.32048492 0.67951508 0.03125000 1.0 -0.32048492 0.67951508 0.06250000 1.0 -0.32048492 0.67951508 0.09375000 1.0 -0.32048492 0.67951508 0.12500000 1.0 -0.32048492 0.67951508 0.15625000 1.0 -0.32048492 0.67951508 0.18750000 1.0 -0.32048492 0.67951508 0.21875000 1.0 -0.32048492 0.67951508 0.25000000 1.0 -0.32048492 0.67951508 0.28125000 1.0 -0.32048492 0.67951508 0.31250000 1.0 -0.32048492 0.67951508 0.34375000 1.0 -0.32048492 0.67951508 0.37500000 1.0 -0.32048492 0.67951508 0.40625000 1.0 -0.32048492 0.67951508 0.43750000 1.0 -0.32048492 0.67951508 0.46875000 1.0 -0.32048492 0.67951508 0.50000000 1.0 -0.32048492 0.67951508 0.50000000 1.0 -0.32766552 0.67233448 0.50000000 1.0 -0.33484612 0.66515388 0.50000000 1.0 -0.34202673 0.65797327 0.50000000 1.0 -0.34920733 0.65079267 0.50000000 1.0 -0.35638793 0.64361207 0.50000000 1.0 -0.36356854 0.63643146 0.50000000 1.0 -0.37074914 0.62925086 0.50000000 1.0 -0.37792974 0.62207026 0.50000000 1.0 -0.38511035 0.61488965 0.50000000 1.0 -0.39229095 0.60770905 0.50000000 1.0 -0.39947155 0.60052845 0.50000000 1.0 -0.40665216 0.59334784 0.50000000 1.0 -0.41383276 0.58616724 0.50000000 1.0 -0.42101336 0.57898664 0.50000000 1.0 -0.42819397 0.57180603 0.50000000 1.0 -0.43537457 0.56462543 0.50000000 1.0 -0.44255517 0.55744483 0.50000000 1.0 -0.44973578 0.55026422 0.50000000 1.0 -0.45691638 0.54308362 0.50000000 1.0 -0.46409698 0.53590302 0.50000000 1.0 -0.47127759 0.52872241 0.50000000 1.0 -0.47845819 0.52154181 0.50000000 1.0 -0.48563879 0.51436121 0.50000000 1.0 -0.49281940 0.50718060 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46875000 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.40625000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.34375000 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.28125000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21875000 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.15625000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.09375000 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.03125000 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01351351 0.01351351 0.50000000 1.0 -0.02702703 0.02702703 0.50000000 1.0 -0.04054054 0.04054054 0.50000000 1.0 -0.05405405 0.05405405 0.50000000 1.0 -0.06756757 0.06756757 0.50000000 1.0 -0.08108108 0.08108108 0.50000000 1.0 -0.09459459 0.09459459 0.50000000 1.0 -0.10810811 0.10810811 0.50000000 1.0 -0.12162162 0.12162162 0.50000000 1.0 -0.13513514 0.13513514 0.50000000 1.0 -0.14864865 0.14864865 0.50000000 1.0 -0.16216216 0.16216216 0.50000000 1.0 -0.17567568 0.17567568 0.50000000 1.0 -0.18918919 0.18918919 0.50000000 1.0 -0.20270270 0.20270270 0.50000000 1.0 -0.21621622 0.21621622 0.50000000 1.0 -0.22972973 0.22972973 0.50000000 1.0 -0.24324324 0.24324324 0.50000000 1.0 -0.25675676 0.25675676 0.50000000 1.0 -0.27027027 0.27027027 0.50000000 1.0 -0.28378378 0.28378378 0.50000000 1.0 -0.29729730 0.29729730 0.50000000 1.0 -0.31081081 0.31081081 0.50000000 1.0 -0.32432432 0.32432432 0.50000000 1.0 -0.33783784 0.33783784 0.50000000 1.0 -0.35135135 0.35135135 0.50000000 1.0 -0.36486486 0.36486486 0.50000000 1.0 -0.37837838 0.37837838 0.50000000 1.0 -0.39189189 0.39189189 0.50000000 1.0 -0.40540541 0.40540541 0.50000000 1.0 -0.41891892 0.41891892 0.50000000 1.0 -0.43243243 0.43243243 0.50000000 1.0 -0.44594595 0.44594595 0.50000000 1.0 -0.45945946 0.45945946 0.50000000 1.0 -0.47297297 0.47297297 0.50000000 1.0 -0.48648649 0.48648649 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0