! Pwscf input file created with ciftopw.py ! Compound: In2Se3 &control calculation = 'bands' prefix = 'In2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.0452923321341565 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9192574546390132 celldm(5) = 0.9192574546390132 celldm(6) = 0.9192574546390131 nat = 5 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 217.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 291 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.07608696 0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.09782609 0.00000000 -0.00000000 1.0 0.10869565 -0.00000000 0.00000000 1.0 0.11956522 -0.00000000 0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.14130435 -0.00000000 0.00000000 1.0 0.15217391 0.00000000 0.00000000 1.0 0.16304348 0.00000000 0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.18478261 0.00000000 0.00000000 1.0 0.19565217 0.00000000 -0.00000000 1.0 0.20652174 0.00000000 0.00000000 1.0 0.21739130 -0.00000000 0.00000000 1.0 0.22826087 -0.00000000 0.00000000 1.0 0.23913043 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.27173913 0.00000000 0.00000000 1.0 0.28260870 -0.00000000 0.00000000 1.0 0.29347826 -0.00000000 0.00000000 1.0 0.30434783 0.00000000 0.00000000 1.0 0.31521739 -0.00000000 0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.33695652 -0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.35869565 -0.00000000 0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.38043478 -0.00000000 0.00000000 1.0 0.39130435 0.00000000 -0.00000000 1.0 0.40217391 -0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.42391304 0.00000000 0.00000000 1.0 0.43478261 -0.00000000 0.00000000 1.0 0.44565217 0.00000000 0.00000000 1.0 0.45652174 -0.00000000 0.00000000 1.0 0.46739130 -0.00000000 -0.00000000 1.0 0.47826087 -0.00000000 0.00000000 1.0 0.48913043 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00629102 -0.00629102 1.0 0.50000000 0.01258203 -0.01258203 1.0 0.50000000 0.01887305 -0.01887305 1.0 0.50000000 0.02516406 -0.02516406 1.0 0.50000000 0.03145508 -0.03145508 1.0 0.50000000 0.03774610 -0.03774610 1.0 0.50000000 0.04403711 -0.04403711 1.0 0.50000000 0.05032813 -0.05032813 1.0 0.50000000 0.05661914 -0.05661914 1.0 0.50000000 0.06291016 -0.06291016 1.0 0.50000000 0.06920118 -0.06920118 1.0 0.50000000 0.07549219 -0.07549219 1.0 0.50000000 0.08178321 -0.08178321 1.0 0.50000000 0.08807422 -0.08807422 1.0 0.50000000 0.09436524 -0.09436524 1.0 0.50000000 0.10065626 -0.10065626 1.0 0.50000000 0.10694727 -0.10694727 1.0 0.50000000 0.11323829 -0.11323829 1.0 0.50000000 0.11952930 -0.11952930 1.0 0.50000000 0.12582032 -0.12582032 1.0 0.50000000 0.13211134 -0.13211134 1.0 0.50000000 0.13840235 -0.13840235 1.0 0.50000000 0.14469337 -0.14469337 1.0 0.50000000 0.15098439 -0.15098439 1.0 0.50000000 0.15727540 -0.15727540 1.0 0.50000000 0.16356642 -0.16356642 1.0 0.50000000 0.16985743 -0.16985743 1.0 0.50000000 0.17614845 -0.17614845 1.0 0.82385155 0.50000000 0.17614845 1.0 0.81750152 0.50000000 0.18249848 1.0 0.81115149 0.50000000 0.18884851 1.0 0.80480146 0.50000000 0.19519854 1.0 0.79845143 0.50000000 0.20154857 1.0 0.79210140 0.50000000 0.20789860 1.0 0.78575137 0.50000000 0.21424863 1.0 0.77940134 0.50000000 0.22059866 1.0 0.77305131 0.50000000 0.22694869 1.0 0.76670128 0.50000000 0.23329872 1.0 0.76035125 0.50000000 0.23964875 1.0 0.75400122 0.50000000 0.24599878 1.0 0.74765119 0.50000000 0.25234881 1.0 0.74130116 0.50000000 0.25869884 1.0 0.73495112 0.50000000 0.26504888 1.0 0.72860109 0.50000000 0.27139891 1.0 0.72225106 0.50000000 0.27774894 1.0 0.71590103 0.50000000 0.28409897 1.0 0.70955100 0.50000000 0.29044900 1.0 0.70320097 0.50000000 0.29679903 1.0 0.69685094 0.50000000 0.30314906 1.0 0.69050091 0.50000000 0.30949909 1.0 0.68415088 0.50000000 0.31584912 1.0 0.67780085 0.50000000 0.32219915 1.0 0.67145082 0.50000000 0.32854918 1.0 0.66510079 0.50000000 0.33489921 1.0 0.65875076 0.50000000 0.34124924 1.0 0.65240073 0.50000000 0.34759927 1.0 0.64605070 0.50000000 0.35394930 1.0 0.63970067 0.50000000 0.36029933 1.0 0.63335064 0.50000000 0.36664936 1.0 0.62700061 0.50000000 0.37299939 1.0 0.62065058 0.50000000 0.37934942 1.0 0.61430055 0.50000000 0.38569945 1.0 0.60795052 0.50000000 0.39204948 1.0 0.60160049 0.50000000 0.39839951 1.0 0.59525046 0.50000000 0.40474954 1.0 0.58890043 0.50000000 0.41109957 1.0 0.58255040 0.50000000 0.41744960 1.0 0.57620036 0.50000000 0.42379964 1.0 0.56985033 0.50000000 0.43014967 1.0 0.56350030 0.50000000 0.43649970 1.0 0.55715027 0.50000000 0.44284973 1.0 0.55080024 0.50000000 0.44919976 1.0 0.54445021 0.50000000 0.45554979 1.0 0.53810018 0.50000000 0.46189982 1.0 0.53175015 0.50000000 0.46824985 1.0 0.52540012 0.50000000 0.47459988 1.0 0.51905009 0.50000000 0.48094991 1.0 0.51270006 0.50000000 0.48729994 1.0 0.50635003 0.50000000 0.49364997 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47058824 0.47058824 0.47058824 1.0 0.44117647 0.44117647 0.44117647 1.0 0.41176471 0.41176471 0.41176471 1.0 0.38235294 0.38235294 0.38235294 1.0 0.35294118 0.35294118 0.35294118 1.0 0.32352941 0.32352941 0.32352941 1.0 0.29411765 0.29411765 0.29411765 1.0 0.26470588 0.26470588 0.26470588 1.0 0.23529412 0.23529412 0.23529412 1.0 0.20588235 0.20588235 0.20588235 1.0 0.17647059 0.17647059 0.17647059 1.0 0.14705882 0.14705882 0.14705882 1.0 0.11764706 0.11764706 0.11764706 1.0 0.08823529 0.08823529 0.08823529 1.0 0.05882353 0.05882353 0.05882353 1.0 0.02941176 0.02941176 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00637876 0.00000000 -0.00637876 1.0 0.01275752 0.00000000 -0.01275752 1.0 0.01913628 0.00000000 -0.01913628 1.0 0.02551504 0.00000000 -0.02551504 1.0 0.03189379 0.00000000 -0.03189379 1.0 0.03827255 0.00000000 -0.03827255 1.0 0.04465131 0.00000000 -0.04465131 1.0 0.05103007 0.00000000 -0.05103007 1.0 0.05740883 0.00000000 -0.05740883 1.0 0.06378759 0.00000000 -0.06378759 1.0 0.07016635 0.00000000 -0.07016635 1.0 0.07654511 0.00000000 -0.07654511 1.0 0.08292387 -0.00000000 -0.08292387 1.0 0.08930263 0.00000000 -0.08930263 1.0 0.09568138 -0.00000000 -0.09568138 1.0 0.10206014 0.00000000 -0.10206014 1.0 0.10843890 0.00000000 -0.10843890 1.0 0.11481766 0.00000000 -0.11481766 1.0 0.12119642 -0.00000000 -0.12119642 1.0 0.12757518 0.00000000 -0.12757518 1.0 0.13395394 -0.00000000 -0.13395394 1.0 0.14033270 0.00000000 -0.14033270 1.0 0.14671146 0.00000000 -0.14671146 1.0 0.15309021 0.00000000 -0.15309021 1.0 0.15946897 0.00000000 -0.15946897 1.0 0.16584773 -0.00000000 -0.16584773 1.0 0.17222649 0.00000000 -0.17222649 1.0 0.17860525 0.00000000 -0.17860525 1.0 0.18498401 -0.00000000 -0.18498401 1.0 0.19136277 -0.00000000 -0.19136277 1.0 0.19774153 0.00000000 -0.19774153 1.0 0.20412029 0.00000000 -0.20412029 1.0 0.21049905 0.00000000 -0.21049905 1.0 0.21687780 0.00000000 -0.21687780 1.0 0.22325656 -0.00000000 -0.22325656 1.0 0.22963532 0.00000000 -0.22963532 1.0 0.23601408 -0.00000000 -0.23601408 1.0 0.24239284 -0.00000000 -0.24239284 1.0 0.24877160 0.00000000 -0.24877160 1.0 0.25515036 0.00000000 -0.25515036 1.0 0.26152912 0.00000000 -0.26152912 1.0 0.26790788 -0.00000000 -0.26790788 1.0 0.27428664 0.00000000 -0.27428664 1.0 0.28066539 0.00000000 -0.28066539 1.0 0.28704415 0.00000000 -0.28704415 1.0 0.29342291 0.00000000 -0.29342291 1.0 0.29980167 -0.00000000 -0.29980167 1.0 0.30618043 0.00000000 -0.30618043 1.0 0.31255919 0.00000000 -0.31255919 1.0 0.31893795 0.00000000 -0.31893795 1.0 0.32531671 0.00000000 -0.32531671 1.0 0.33169547 -0.00000000 -0.33169547 1.0 0.33807422 0.00000000 -0.33807422 1.0 0.66192578 0.33807422 0.00000000 1.0 0.65569786 0.34430214 0.00000000 1.0 0.64946995 0.35053005 0.00000000 1.0 0.64324203 0.35675797 0.00000000 1.0 0.63701412 0.36298588 0.00000000 1.0 0.63078620 0.36921380 0.00000000 1.0 0.62455829 0.37544171 0.00000000 1.0 0.61833037 0.38166963 0.00000000 1.0 0.61210246 0.38789754 0.00000000 1.0 0.60587455 0.39412545 0.00000000 1.0 0.59964663 0.40035337 0.00000000 1.0 0.59341872 0.40658128 0.00000000 1.0 0.58719080 0.41280920 0.00000000 1.0 0.58096289 0.41903711 0.00000000 1.0 0.57473497 0.42526503 0.00000000 1.0 0.56850706 0.43149294 0.00000000 1.0 0.56227914 0.43772086 0.00000000 1.0 0.55605123 0.44394877 0.00000000 1.0 0.54982332 0.45017668 0.00000000 1.0 0.54359540 0.45640460 0.00000000 1.0 0.53736749 0.46263251 0.00000000 1.0 0.53113957 0.46886043 0.00000000 1.0 0.52491166 0.47508834 0.00000000 1.0 0.51868374 0.48131626 0.00000000 1.0 0.51245583 0.48754417 0.00000000 1.0 0.50622791 0.49377209 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52698763 0.52698763 0.02935807 1.0 0.55397526 0.55397526 0.05871615 1.0 0.58096289 0.58096289 0.08807422 1.0 0.60795052 0.60795052 0.11743230 1.0 0.63493815 0.63493815 0.14679037 1.0 0.66192578 0.66192578 0.17614845 1.0 0.66192578 0.66192578 0.17614845 1.0 0.65824564 0.65824564 0.18350871 1.0 0.65456551 0.65456551 0.19086897 1.0 0.65088538 0.65088538 0.19822924 1.0 0.64720525 0.64720525 0.20558950 1.0 0.64352512 0.64352512 0.21294976 1.0 0.63984499 0.63984499 0.22031002 1.0 0.63616486 0.63616486 0.22767029 1.0 0.63248473 0.63248473 0.23503055 1.0 0.62880459 0.62880459 0.24239081 1.0 0.62512446 0.62512446 0.24975107 1.0 0.62144433 0.62144433 0.25711134 1.0 0.61776420 0.61776420 0.26447160 1.0 0.61408407 0.61408407 0.27183186 1.0 0.61040394 0.61040394 0.27919212 1.0 0.60672381 0.60672381 0.28655239 1.0 0.60304368 0.60304368 0.29391265 1.0 0.59936354 0.59936354 0.30127291 1.0 0.59568341 0.59568341 0.30863317 1.0 0.59200328 0.59200328 0.31599344 1.0 0.58832315 0.58832315 0.32335370 1.0 0.58464302 0.58464302 0.33071396 1.0 0.58096289 0.58096289 0.33807422 1.0 0.57728276 0.57728276 0.34543449 1.0 0.57360263 0.57360263 0.35279475 1.0 0.56992249 0.56992249 0.36015501 1.0 0.56624236 0.56624236 0.36751527 1.0 0.56256223 0.56256223 0.37487554 1.0 0.55888210 0.55888210 0.38223580 1.0 0.55520197 0.55520197 0.38959606 1.0 0.55152184 0.55152184 0.39695632 1.0 0.54784171 0.54784171 0.40431659 1.0 0.54416158 0.54416158 0.41167685 1.0 0.54048144 0.54048144 0.41903711 1.0 0.53680131 0.53680131 0.42639737 1.0 0.53312118 0.53312118 0.43375764 1.0 0.52944105 0.52944105 0.44111790 1.0 0.52576092 0.52576092 0.44847816 1.0 0.52208079 0.52208079 0.45583842 1.0 0.51840066 0.51840066 0.46319869 1.0 0.51472053 0.51472053 0.47055895 1.0 0.51104039 0.51104039 0.47791921 1.0 0.50736026 0.50736026 0.48527947 1.0 0.50368013 0.50368013 0.49263974 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52944105 0.03073402 0.03073402 1.0 0.55888210 0.06146804 0.06146804 1.0 0.58832315 0.09220206 0.09220206 1.0 0.61776420 0.12293608 0.12293608 1.0 0.64720525 0.15367010 0.15367010 1.0 0.67664630 0.18440412 0.18440412 1.0 0.70608735 0.21513814 0.21513814 1.0 0.73552840 0.24587216 0.24587216 1.0 0.76496945 0.27660618 0.27660618 1.0 0.79441050 0.30734020 0.30734020 1.0 0.82385155 0.33807422 0.33807422 1.0