! Pwscf input file created with ciftopw.py ! Compound: As(IF3)2 &control calculation = 'bands' prefix = 'AsxIF3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8046839686901421 celldm(2) = 1.0000000000000000 celldm(3) = 2.1642747944880050 celldm(4) = 0.1187996997858931 celldm(5) = 0.1187996997858931 celldm(6) = -0.4719110097685073 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.00918093 0.00918093 0.00236056 1.0 0.01836186 0.01836186 0.00472111 1.0 0.02754279 0.02754279 0.00708167 1.0 0.03672372 0.03672372 0.00944223 1.0 0.04590466 0.04590466 0.01180278 1.0 0.05508559 0.05508559 0.01416334 1.0 0.06426652 0.06426652 0.01652390 1.0 0.07344745 0.07344745 0.01888446 1.0 0.08262838 0.08262838 0.02124501 1.0 0.09180931 0.09180931 0.02360557 1.0 0.10099024 0.10099024 0.02596613 1.0 0.11017117 0.11017117 0.02832668 1.0 0.11935210 0.11935210 0.03068724 1.0 0.12853303 0.12853303 0.03304780 1.0 0.13771397 0.13771397 0.03540835 1.0 0.14689490 0.14689490 0.03776891 1.0 0.15607583 0.15607583 0.04012947 1.0 0.16525676 0.16525676 0.04249002 1.0 0.17443769 0.17443769 0.04485058 1.0 0.18361862 0.18361862 0.04721114 1.0 0.19279955 0.19279955 0.04957169 1.0 0.20198048 0.20198048 0.05193225 1.0 0.21116141 0.21116141 0.05429281 1.0 0.22034235 0.22034235 0.05665337 1.0 0.22952328 0.22952328 0.05901392 1.0 0.23870421 0.23870421 0.06137448 1.0 0.24788514 0.24788514 0.06373504 1.0 0.25706607 0.25706607 0.06609559 1.0 0.26624700 0.26624700 0.06845615 1.0 0.27542793 0.27542793 0.07081671 1.0 0.28460886 0.28460886 0.07317726 1.0 0.29378979 0.29378979 0.07553782 1.0 0.30297073 0.30297073 0.07789838 1.0 0.31215166 0.31215166 0.08025893 1.0 0.32133259 0.32133259 0.08261949 1.0 0.33051352 0.33051352 0.08498005 1.0 0.33969445 0.33969445 0.08734060 1.0 0.33969445 0.33969445 0.08734060 1.0 0.34181990 0.34181990 0.12606181 1.0 0.34394536 0.34394536 0.16478302 1.0 0.34607081 0.34607081 0.20350423 1.0 0.34819627 0.34819627 0.24222544 1.0 0.35032172 0.35032172 0.28094665 1.0 0.35244718 0.35244718 0.31966786 1.0 0.35457263 0.35457263 0.35838907 1.0 0.35457263 0.35457263 0.35838907 1.0 0.35244718 0.35244718 0.39109643 1.0 0.35032172 0.35032172 0.42380380 1.0 0.34819627 0.34819627 0.45651116 1.0 0.34607081 0.34607081 0.48921852 1.0 0.34394536 0.34394536 0.52192588 1.0 0.34181990 0.34181990 0.55463324 1.0 0.33969445 0.33969445 0.58734060 1.0 0.33756899 0.33756899 0.62004797 1.0 0.33544354 0.33544354 0.65275533 1.0 0.33331809 0.33331809 0.68546269 1.0 0.33119263 0.33119263 0.71817005 1.0 0.32906718 0.32906718 0.75087741 1.0 0.32694172 0.32694172 0.78358478 1.0 0.32481627 0.32481627 0.81629214 1.0 0.32481627 0.32481627 0.81629214 1.0 0.31553580 0.31553580 0.80725522 1.0 0.30625534 0.30625534 0.79821830 1.0 0.29697487 0.29697487 0.78918138 1.0 0.28769441 0.28769441 0.78014447 1.0 0.27841394 0.27841394 0.77110755 1.0 0.26913348 0.26913348 0.76207063 1.0 0.25985301 0.25985301 0.75303371 1.0 0.25057255 0.25057255 0.74399679 1.0 0.24129208 0.24129208 0.73495987 1.0 0.23201162 0.23201162 0.72592296 1.0 0.22273115 0.22273115 0.71688604 1.0 0.21345069 0.21345069 0.70784912 1.0 0.20417022 0.20417022 0.69881220 1.0 0.19488976 0.19488976 0.68977528 1.0 0.18560930 0.18560930 0.68073836 1.0 0.17632883 0.17632883 0.67170145 1.0 0.16704837 0.16704837 0.66266453 1.0 0.15776790 0.15776790 0.65362761 1.0 0.14848744 0.14848744 0.64459069 1.0 0.13920697 0.13920697 0.63555377 1.0 0.12992651 0.12992651 0.62651686 1.0 0.12064604 0.12064604 0.61747994 1.0 0.11136558 0.11136558 0.60844302 1.0 0.10208511 0.10208511 0.59940610 1.0 0.09280465 0.09280465 0.59036918 1.0 0.08352418 0.08352418 0.58133226 1.0 0.07424372 0.07424372 0.57229535 1.0 0.06496325 0.06496325 0.56325843 1.0 0.05568279 0.05568279 0.55422151 1.0 0.04640232 0.04640232 0.54518459 1.0 0.03712186 0.03712186 0.53614767 1.0 0.02784139 0.02784139 0.52711075 1.0 0.01856093 0.01856093 0.51807384 1.0 0.00928046 0.00928046 0.50903692 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01515152 -0.01515152 0.50000000 1.0 0.03030303 -0.03030303 0.50000000 1.0 0.04545455 -0.04545455 0.50000000 1.0 0.06060606 -0.06060606 0.50000000 1.0 0.07575758 -0.07575758 0.50000000 1.0 0.09090909 -0.09090909 0.50000000 1.0 0.10606061 -0.10606061 0.50000000 1.0 0.12121212 -0.12121212 0.50000000 1.0 0.13636364 -0.13636364 0.50000000 1.0 0.15151515 -0.15151515 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.18181818 -0.18181818 0.50000000 1.0 0.19696970 -0.19696970 0.50000000 1.0 0.21212121 -0.21212121 0.50000000 1.0 0.22727273 -0.22727273 0.50000000 1.0 0.24242424 -0.24242424 0.50000000 1.0 0.25757576 -0.25757576 0.50000000 1.0 0.27272727 -0.27272727 0.50000000 1.0 0.28787879 -0.28787879 0.50000000 1.0 0.30303030 -0.30303030 0.50000000 1.0 0.31818182 -0.31818182 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.34848485 -0.34848485 0.50000000 1.0 0.36363636 -0.36363636 0.50000000 1.0 0.37878788 -0.37878788 0.50000000 1.0 0.39393939 -0.39393939 0.50000000 1.0 0.40909091 -0.40909091 0.50000000 1.0 0.42424242 -0.42424242 0.50000000 1.0 0.43939394 -0.43939394 0.50000000 1.0 0.45454545 -0.45454545 0.50000000 1.0 0.46969697 -0.46969697 0.50000000 1.0 0.48484848 -0.48484848 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50908921 -0.49091079 0.50885068 1.0 0.51817842 -0.48182158 0.51770137 1.0 0.52726763 -0.47273237 0.52655205 1.0 0.53635684 -0.46364316 0.53540273 1.0 0.54544605 -0.45455395 0.54425342 1.0 0.55453526 -0.44546474 0.55310410 1.0 0.56362447 -0.43637553 0.56195478 1.0 0.57271368 -0.42728632 0.57080546 1.0 0.58180289 -0.41819711 0.57965615 1.0 0.59089210 -0.40910790 0.58850683 1.0 0.59998132 -0.40001868 0.59735751 1.0 0.60907053 -0.39092947 0.60620820 1.0 0.61815974 -0.38184026 0.61505888 1.0 0.62724895 -0.37275105 0.62390956 1.0 0.63633816 -0.36366184 0.63276025 1.0 0.64542737 -0.35457263 0.64161093 1.0 0.67518373 -0.32481627 0.18370786 1.0 0.67305828 -0.32694172 0.14498665 1.0 0.67093282 -0.32906718 0.10626544 1.0 0.66880737 -0.33119263 0.06754423 1.0 0.66668191 -0.33331809 0.02882302 1.0 0.66455646 -0.33544354 -0.00989819 1.0 0.66243101 -0.33756899 -0.04861940 1.0 0.66030555 -0.33969445 -0.08734060 1.0 0.66030555 -0.33969445 -0.08734060 1.0 0.65186842 -0.34813158 -0.08274373 1.0 0.64343128 -0.35656872 -0.07814686 1.0 0.63499415 -0.36500585 -0.07354998 1.0 0.62655701 -0.37344299 -0.06895311 1.0 0.61811988 -0.38188012 -0.06435624 1.0 0.60968275 -0.39031725 -0.05975936 1.0 0.60124561 -0.39875439 -0.05516249 1.0 0.59280848 -0.40719152 -0.05056561 1.0 0.58437134 -0.41562866 -0.04596874 1.0 0.57593421 -0.42406579 -0.04137187 1.0 0.56749707 -0.43250293 -0.03677499 1.0 0.55905994 -0.44094006 -0.03217812 1.0 0.55062281 -0.44937719 -0.02758124 1.0 0.54218567 -0.45781433 -0.02298437 1.0 0.53374854 -0.46625146 -0.01838750 1.0 0.52531140 -0.47468860 -0.01379062 1.0 0.51687427 -0.48312573 -0.00919375 1.0 0.50843713 -0.49156287 -0.00459687 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48484848 -0.48484848 0.00000000 1.0 0.46969697 -0.46969697 0.00000000 1.0 0.45454545 -0.45454545 0.00000000 1.0 0.43939394 -0.43939394 0.00000000 1.0 0.42424242 -0.42424242 0.00000000 1.0 0.40909091 -0.40909091 0.00000000 1.0 0.39393939 -0.39393939 0.00000000 1.0 0.37878788 -0.37878788 0.00000000 1.0 0.36363636 -0.36363636 0.00000000 1.0 0.34848485 -0.34848485 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.30303030 -0.30303030 0.00000000 1.0 0.28787879 -0.28787879 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.25757576 -0.25757576 0.00000000 1.0 0.24242424 -0.24242424 0.00000000 1.0 0.22727273 -0.22727273 0.00000000 1.0 0.21212121 -0.21212121 0.00000000 1.0 0.19696970 -0.19696970 0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15151515 -0.15151515 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.12121212 -0.12121212 0.00000000 1.0 0.10606061 -0.10606061 0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.07575758 -0.07575758 0.00000000 1.0 0.06060606 -0.06060606 0.00000000 1.0 0.04545455 -0.04545455 0.00000000 1.0 0.03030303 -0.03030303 0.00000000 1.0 0.01515152 -0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20312500 0.00000000 -0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39062500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 -0.00000000 1.0 0.42187500 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 -0.00000000 1.0 0.46875000 0.00000000 -0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 -0.00000000 0.04687500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0