! Pwscf input file created with ciftopw.py ! Compound: AlSbI6 &control calculation = 'bands' prefix = 'AlSbI6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.4051781495021345 celldm(2) = 1.0000000000000000 celldm(3) = 0.7098215037090188 celldm(4) = 0.3177128941454594 celldm(5) = 0.3177128941454594 celldm(6) = 0.1759360570118154 nat = 16 ntyp = 3 ecutwfc = 37.00000000 ecutrho = 242.00000000 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 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 165 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 -0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.11363636 0.11363636 -0.00000000 1.0 0.13636364 0.13636364 -0.00000000 1.0 0.15909091 0.15909091 -0.00000000 1.0 0.18181818 0.18181818 0.00000000 1.0 0.20454545 0.20454545 -0.00000000 1.0 0.22727273 0.22727273 -0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.27272727 0.27272727 -0.00000000 1.0 0.29545455 0.29545455 -0.00000000 1.0 0.31818182 0.31818182 -0.00000000 1.0 0.34090909 0.34090909 -0.00000000 1.0 0.36363636 0.36363636 0.00000000 1.0 0.38636364 0.38636364 -0.00000000 1.0 0.40909091 0.40909091 -0.00000000 1.0 0.43181818 0.43181818 0.00000000 1.0 0.45454545 0.45454545 -0.00000000 1.0 0.47727273 0.47727273 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50979717 0.50979717 0.02188844 1.0 0.51959434 0.51959434 0.04377688 1.0 0.52939150 0.52939150 0.06566533 1.0 0.53918867 0.53918867 0.08755377 1.0 0.54898584 0.54898584 0.10944221 1.0 0.55878301 0.55878301 0.13133065 1.0 0.56858017 0.56858017 0.15321910 1.0 0.57837734 0.57837734 0.17510754 1.0 0.58817451 0.58817451 0.19699598 1.0 0.59797168 0.59797168 0.21888442 1.0 0.60776885 0.60776885 0.24077287 1.0 0.61756601 0.61756601 0.26266131 1.0 0.62736318 0.62736318 0.28454975 1.0 0.63716035 0.63716035 0.30643819 1.0 0.64695752 0.64695752 0.32832664 1.0 0.65675468 0.65675468 0.35021508 1.0 0.66655185 0.66655185 0.37210352 1.0 0.66655185 0.66655185 0.37210352 1.0 0.65267253 0.65267253 0.38276156 1.0 0.63879321 0.63879321 0.39341960 1.0 0.62491389 0.62491389 0.40407764 1.0 0.61103457 0.61103457 0.41473568 1.0 0.59715525 0.59715525 0.42539372 1.0 0.58327593 0.58327593 0.43605176 1.0 0.56939661 0.56939661 0.44670980 1.0 0.55551728 0.55551728 0.45736784 1.0 0.54163796 0.54163796 0.46802588 1.0 0.52775864 0.52775864 0.47868392 1.0 0.51387932 0.51387932 0.48934196 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.52071204 0.47928796 0.50000000 1.0 0.54142409 0.45857591 0.50000000 1.0 0.56213613 0.43786387 0.50000000 1.0 0.58284818 0.41715182 0.50000000 1.0 0.60356022 0.39643978 0.50000000 1.0 0.62427226 0.37572774 0.50000000 1.0 0.64498431 0.35501569 0.50000000 1.0 0.66569635 0.33430365 0.50000000 1.0 0.68640839 0.31359161 0.50000000 1.0 0.70712044 0.29287956 0.50000000 1.0 0.72783248 0.27216752 0.50000000 1.0 0.27216752 -0.27216752 0.50000000 1.0 0.25123155 -0.25123155 0.50000000 1.0 0.23029559 -0.23029559 0.50000000 1.0 0.20935963 -0.20935963 0.50000000 1.0 0.18842367 -0.18842367 0.50000000 1.0 0.16748770 -0.16748770 0.50000000 1.0 0.14655174 -0.14655174 0.50000000 1.0 0.12561578 -0.12561578 0.50000000 1.0 0.10467981 -0.10467981 0.50000000 1.0 0.08374385 -0.08374385 0.50000000 1.0 0.06280789 -0.06280789 0.50000000 1.0 0.04187193 -0.04187193 0.50000000 1.0 0.02093596 -0.02093596 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02381772 0.02381772 0.50913546 1.0 0.04763545 0.04763545 0.51827093 1.0 0.07145317 0.07145317 0.52740639 1.0 0.09527090 0.09527090 0.53654185 1.0 0.11908862 0.11908862 0.54567731 1.0 0.14290635 0.14290635 0.55481278 1.0 0.16672407 0.16672407 0.56394824 1.0 0.19054180 0.19054180 0.57308370 1.0 0.21435952 0.21435952 0.58221917 1.0 0.23817725 0.23817725 0.59135463 1.0 0.26199497 0.26199497 0.60049009 1.0 0.28581270 0.28581270 0.60962555 1.0 0.30963042 0.30963042 0.61876102 1.0 0.33344815 0.33344815 0.62789648 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51924807 0.48075193 -0.00000000 1.0 0.53849614 0.46150386 -0.00000000 1.0 0.46150386 -0.46150386 0.00000000 1.0 0.44052641 -0.44052641 0.00000000 1.0 0.41954896 -0.41954896 0.00000000 1.0 0.39857151 -0.39857151 0.00000000 1.0 0.37759406 -0.37759406 0.00000000 1.0 0.35661662 -0.35661662 0.00000000 1.0 0.33563917 -0.33563917 0.00000000 1.0 0.31466172 -0.31466172 0.00000000 1.0 0.29368427 -0.29368427 0.00000000 1.0 0.27270682 -0.27270682 0.00000000 1.0 0.25172938 -0.25172938 0.00000000 1.0 0.23075193 -0.23075193 0.00000000 1.0 0.20977448 -0.20977448 0.00000000 1.0 0.18879703 -0.18879703 0.00000000 1.0 0.16781958 -0.16781958 0.00000000 1.0 0.14684214 -0.14684214 0.00000000 1.0 0.12586469 -0.12586469 0.00000000 1.0 0.10488724 -0.10488724 0.00000000 1.0 0.08390979 -0.08390979 0.00000000 1.0 0.06293234 -0.06293234 0.00000000 1.0 0.04195490 -0.04195490 0.00000000 1.0 0.02097745 -0.02097745 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.20588235 0.00000000 0.00000000 1.0 0.23529412 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.41176471 0.00000000 0.00000000 1.0 0.44117647 -0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48000000 -0.00000000 0.48000000 1.0 0.46000000 0.00000000 0.46000000 1.0 0.44000000 -0.00000000 0.44000000 1.0 0.42000000 0.00000000 0.42000000 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38000000 -0.00000000 0.38000000 1.0 0.36000000 -0.00000000 0.36000000 1.0 0.34000000 0.00000000 0.34000000 1.0 0.32000000 0.00000000 0.32000000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28000000 0.00000000 0.28000000 1.0 0.26000000 0.00000000 0.26000000 1.0 0.24000000 0.00000000 0.24000000 1.0 0.22000000 0.00000000 0.22000000 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18000000 -0.00000000 0.18000000 1.0 0.16000000 0.00000000 0.16000000 1.0 0.14000000 -0.00000000 0.14000000 1.0 0.12000000 0.00000000 0.12000000 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08000000 0.00000000 0.08000000 1.0 0.06000000 0.00000000 0.06000000 1.0 0.04000000 -0.00000000 0.04000000 1.0 0.02000000 -0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0