! Pwscf input file created with ciftopw.py ! Compound: Bi2TeI &control calculation = 'bands' prefix = 'Bi2TeI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 33.5251758963625761 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.9695251962205479 celldm(5) = 0.9695251962205479 celldm(6) = 0.9695251962205479 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.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 257 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11904762 0.00000000 0.00000000 1.0 0.13095238 0.00000000 -0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15476190 0.00000000 -0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.20238095 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22619048 0.00000000 0.00000000 1.0 0.23809524 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26190476 0.00000000 -0.00000000 1.0 0.27380952 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29761905 0.00000000 0.00000000 1.0 0.30952381 0.00000000 -0.00000000 1.0 0.32142857 0.00000000 -0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34523810 0.00000000 -0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36904762 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.39285714 0.00000000 -0.00000000 1.0 0.40476190 0.00000000 -0.00000000 1.0 0.41666667 -0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44047619 -0.00000000 -0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.48809524 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00680492 -0.00680492 1.0 0.50000000 0.01360984 -0.01360984 1.0 0.50000000 0.02041476 -0.02041476 1.0 0.50000000 0.02721968 -0.02721968 1.0 0.50000000 0.03402460 -0.03402460 1.0 0.50000000 0.04082951 -0.04082951 1.0 0.50000000 0.04763443 -0.04763443 1.0 0.50000000 0.05443935 -0.05443935 1.0 0.50000000 0.06124427 -0.06124427 1.0 0.50000000 0.06804919 -0.06804919 1.0 0.50000000 0.07485411 -0.07485411 1.0 0.50000000 0.08165903 -0.08165903 1.0 0.50000000 0.08846395 -0.08846395 1.0 0.50000000 0.09526887 -0.09526887 1.0 0.50000000 0.10207379 -0.10207379 1.0 0.50000000 0.10887870 -0.10887870 1.0 0.50000000 0.11568362 -0.11568362 1.0 0.50000000 0.12248854 -0.12248854 1.0 0.50000000 0.12929346 -0.12929346 1.0 0.50000000 0.13609838 -0.13609838 1.0 0.50000000 0.14290330 -0.14290330 1.0 0.50000000 0.14970822 -0.14970822 1.0 0.50000000 0.15651314 -0.15651314 1.0 0.50000000 0.16331806 -0.16331806 1.0 0.50000000 0.17012298 -0.17012298 1.0 0.82987702 0.50000000 0.17012298 1.0 0.82300459 0.50000000 0.17699541 1.0 0.81613215 0.50000000 0.18386785 1.0 0.80925971 0.50000000 0.19074029 1.0 0.80238727 0.50000000 0.19761273 1.0 0.79551483 0.50000000 0.20448517 1.0 0.78864240 0.50000000 0.21135760 1.0 0.78176996 0.50000000 0.21823004 1.0 0.77489752 0.50000000 0.22510248 1.0 0.76802508 0.50000000 0.23197492 1.0 0.76115264 0.50000000 0.23884736 1.0 0.75428021 0.50000000 0.24571979 1.0 0.74740777 0.50000000 0.25259223 1.0 0.74053533 0.50000000 0.25946467 1.0 0.73366289 0.50000000 0.26633711 1.0 0.72679045 0.50000000 0.27320955 1.0 0.71991802 0.50000000 0.28008198 1.0 0.71304558 0.50000000 0.28695442 1.0 0.70617314 0.50000000 0.29382686 1.0 0.69930070 0.50000000 0.30069930 1.0 0.69242826 0.50000000 0.30757174 1.0 0.68555583 0.50000000 0.31444417 1.0 0.67868339 0.50000000 0.32131661 1.0 0.67181095 0.50000000 0.32818905 1.0 0.66493851 0.50000000 0.33506149 1.0 0.65806607 0.50000000 0.34193393 1.0 0.65119364 0.50000000 0.34880636 1.0 0.64432120 0.50000000 0.35567880 1.0 0.63744876 0.50000000 0.36255124 1.0 0.63057632 0.50000000 0.36942368 1.0 0.62370388 0.50000000 0.37629612 1.0 0.61683145 0.50000000 0.38316855 1.0 0.60995901 0.50000000 0.39004099 1.0 0.60308657 0.50000000 0.39691343 1.0 0.59621413 0.50000000 0.40378587 1.0 0.58934169 0.50000000 0.41065831 1.0 0.58246926 0.50000000 0.41753074 1.0 0.57559682 0.50000000 0.42440318 1.0 0.56872438 0.50000000 0.43127562 1.0 0.56185194 0.50000000 0.43814806 1.0 0.55497950 0.50000000 0.44502050 1.0 0.54810707 0.50000000 0.45189293 1.0 0.54123463 0.50000000 0.45876537 1.0 0.53436219 0.50000000 0.46563781 1.0 0.52748975 0.50000000 0.47251025 1.0 0.52061731 0.50000000 0.47938269 1.0 0.51374488 0.50000000 0.48625512 1.0 0.50687244 0.50000000 0.49312756 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.44444444 0.44444444 0.44444444 1.0 0.38888889 0.38888889 0.38888889 1.0 0.33333333 0.33333333 0.33333333 1.0 0.27777778 0.27777778 0.27777778 1.0 0.22222222 0.22222222 0.22222222 1.0 0.16666667 0.16666667 0.16666667 1.0 0.11111111 0.11111111 0.11111111 1.0 0.05555556 0.05555556 0.05555556 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00683799 0.00000000 -0.00683799 1.0 0.01367598 0.00000000 -0.01367598 1.0 0.02051397 0.00000000 -0.02051397 1.0 0.02735196 0.00000000 -0.02735196 1.0 0.03418995 0.00000000 -0.03418995 1.0 0.04102794 0.00000000 -0.04102794 1.0 0.04786593 0.00000000 -0.04786593 1.0 0.05470392 0.00000000 -0.05470392 1.0 0.06154191 0.00000000 -0.06154191 1.0 0.06837990 0.00000000 -0.06837990 1.0 0.07521789 0.00000000 -0.07521789 1.0 0.08205587 0.00000000 -0.08205587 1.0 0.08889386 -0.00000000 -0.08889386 1.0 0.09573185 0.00000000 -0.09573185 1.0 0.10256984 -0.00000000 -0.10256984 1.0 0.10940783 0.00000000 -0.10940783 1.0 0.11624582 0.00000000 -0.11624582 1.0 0.12308381 0.00000000 -0.12308381 1.0 0.12992180 0.00000000 -0.12992180 1.0 0.13675979 0.00000000 -0.13675979 1.0 0.14359778 0.00000000 -0.14359778 1.0 0.15043577 0.00000000 -0.15043577 1.0 0.15727376 -0.00000000 -0.15727376 1.0 0.16411175 0.00000000 -0.16411175 1.0 0.17094974 0.00000000 -0.17094974 1.0 0.17778773 -0.00000000 -0.17778773 1.0 0.18462572 -0.00000000 -0.18462572 1.0 0.19146371 0.00000000 -0.19146371 1.0 0.19830170 -0.00000000 -0.19830170 1.0 0.20513969 -0.00000000 -0.20513969 1.0 0.21197768 -0.00000000 -0.21197768 1.0 0.21881567 0.00000000 -0.21881567 1.0 0.22565366 0.00000000 -0.22565366 1.0 0.23249164 0.00000000 -0.23249164 1.0 0.23932963 0.00000000 -0.23932963 1.0 0.24616762 0.00000000 -0.24616762 1.0 0.25300561 -0.00000000 -0.25300561 1.0 0.25984360 0.00000000 -0.25984360 1.0 0.26668159 0.00000000 -0.26668159 1.0 0.27351958 0.00000000 -0.27351958 1.0 0.28035757 0.00000000 -0.28035757 1.0 0.28719556 0.00000000 -0.28719556 1.0 0.29403355 0.00000000 -0.29403355 1.0 0.30087154 0.00000000 -0.30087154 1.0 0.30770953 -0.00000000 -0.30770953 1.0 0.31454752 -0.00000000 -0.31454752 1.0 0.32138551 0.00000000 -0.32138551 1.0 0.32822350 0.00000000 -0.32822350 1.0 0.33506149 0.00000000 -0.33506149 1.0 0.66493851 0.33506149 0.00000000 1.0 0.65806607 0.34193393 0.00000000 1.0 0.65119364 0.34880636 0.00000000 1.0 0.64432120 0.35567880 0.00000000 1.0 0.63744876 0.36255124 0.00000000 1.0 0.63057632 0.36942368 0.00000000 1.0 0.62370388 0.37629612 0.00000000 1.0 0.61683145 0.38316855 0.00000000 1.0 0.60995901 0.39004099 0.00000000 1.0 0.60308657 0.39691343 0.00000000 1.0 0.59621413 0.40378587 0.00000000 1.0 0.58934169 0.41065831 0.00000000 1.0 0.58246926 0.41753074 0.00000000 1.0 0.57559682 0.42440318 0.00000000 1.0 0.56872438 0.43127562 0.00000000 1.0 0.56185194 0.43814806 0.00000000 1.0 0.55497950 0.44502050 0.00000000 1.0 0.54810707 0.45189293 0.00000000 1.0 0.54123463 0.45876537 0.00000000 1.0 0.53436219 0.46563781 0.00000000 1.0 0.52748975 0.47251025 0.00000000 1.0 0.52061731 0.47938269 0.00000000 1.0 0.51374488 0.48625512 0.00000000 1.0 0.50687244 0.49312756 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.54123463 0.54123463 0.04253074 1.0 0.58246926 0.58246926 0.08506149 1.0 0.62370388 0.62370388 0.12759223 1.0 0.66493851 0.66493851 0.17012298 1.0 0.66493851 0.66493851 0.17012298 1.0 0.66091562 0.66091562 0.17816876 1.0 0.65689273 0.65689273 0.18621454 1.0 0.65286984 0.65286984 0.19426032 1.0 0.64884695 0.64884695 0.20230610 1.0 0.64482406 0.64482406 0.21035188 1.0 0.64080117 0.64080117 0.21839766 1.0 0.63677828 0.63677828 0.22644344 1.0 0.63275539 0.63275539 0.23448922 1.0 0.62873250 0.62873250 0.24253501 1.0 0.62470961 0.62470961 0.25058079 1.0 0.62068672 0.62068672 0.25862657 1.0 0.61666383 0.61666383 0.26667235 1.0 0.61264093 0.61264093 0.27471813 1.0 0.60861804 0.60861804 0.28276391 1.0 0.60459515 0.60459515 0.29080969 1.0 0.60057226 0.60057226 0.29885547 1.0 0.59654937 0.59654937 0.30690125 1.0 0.59252648 0.59252648 0.31494704 1.0 0.58850359 0.58850359 0.32299282 1.0 0.58448070 0.58448070 0.33103860 1.0 0.58045781 0.58045781 0.33908438 1.0 0.57643492 0.57643492 0.34713016 1.0 0.57241203 0.57241203 0.35517594 1.0 0.56838914 0.56838914 0.36322172 1.0 0.56436625 0.56436625 0.37126750 1.0 0.56034336 0.56034336 0.37931328 1.0 0.55632047 0.55632047 0.38735907 1.0 0.55229758 0.55229758 0.39540485 1.0 0.54827469 0.54827469 0.40345063 1.0 0.54425180 0.54425180 0.41149641 1.0 0.54022891 0.54022891 0.41954219 1.0 0.53620601 0.53620601 0.42758797 1.0 0.53218312 0.53218312 0.43563375 1.0 0.52816023 0.52816023 0.44367953 1.0 0.52413734 0.52413734 0.45172531 1.0 0.52011445 0.52011445 0.45977109 1.0 0.51609156 0.51609156 0.46781688 1.0 0.51206867 0.51206867 0.47586266 1.0 0.50804578 0.50804578 0.48390844 1.0 0.50402289 0.50402289 0.49195422 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.55497950 0.05584358 0.05584358 1.0 0.60995901 0.11168716 0.11168716 1.0 0.66493851 0.16753074 0.16753074 1.0 0.71991802 0.22337433 0.22337433 1.0 0.77489752 0.27921791 0.27921791 1.0 0.82987702 0.33506149 0.33506149 1.0