! Pwscf input file created with ciftopw.py ! Compound: Bi2Te2Se &control calculation = 'bands' prefix = 'Bi2Te2Se' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.3800570127022880 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9129146476327068 celldm(5) = 0.9129146476327068 celldm(6) = 0.9129146476327068 nat = 5 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.00000000 1.0 0.02325581 0.00000000 0.00000000 1.0 0.03488372 0.00000000 0.00000000 1.0 0.04651163 0.00000000 0.00000000 1.0 0.05813953 0.00000000 -0.00000000 1.0 0.06976744 0.00000000 0.00000000 1.0 0.08139535 0.00000000 0.00000000 1.0 0.09302326 0.00000000 0.00000000 1.0 0.10465116 -0.00000000 0.00000000 1.0 0.11627907 0.00000000 -0.00000000 1.0 0.12790698 0.00000000 -0.00000000 1.0 0.13953488 0.00000000 0.00000000 1.0 0.15116279 0.00000000 0.00000000 1.0 0.16279070 0.00000000 0.00000000 1.0 0.17441860 0.00000000 0.00000000 1.0 0.18604651 0.00000000 0.00000000 1.0 0.19767442 0.00000000 0.00000000 1.0 0.20930233 -0.00000000 0.00000000 1.0 0.22093023 0.00000000 -0.00000000 1.0 0.23255814 0.00000000 -0.00000000 1.0 0.24418605 0.00000000 0.00000000 1.0 0.25581395 0.00000000 -0.00000000 1.0 0.26744186 0.00000000 -0.00000000 1.0 0.27906977 0.00000000 0.00000000 1.0 0.29069767 0.00000000 -0.00000000 1.0 0.30232558 0.00000000 0.00000000 1.0 0.31395349 0.00000000 0.00000000 1.0 0.32558140 0.00000000 0.00000000 1.0 0.33720930 0.00000000 0.00000000 1.0 0.34883721 0.00000000 0.00000000 1.0 0.36046512 0.00000000 -0.00000000 1.0 0.37209302 0.00000000 0.00000000 1.0 0.38372093 0.00000000 0.00000000 1.0 0.39534884 0.00000000 0.00000000 1.0 0.40697674 0.00000000 0.00000000 1.0 0.41860465 -0.00000000 0.00000000 1.0 0.43023256 0.00000000 0.00000000 1.0 0.44186047 0.00000000 -0.00000000 1.0 0.45348837 0.00000000 0.00000000 1.0 0.46511628 0.00000000 -0.00000000 1.0 0.47674419 0.00000000 -0.00000000 1.0 0.48837209 0.00000000 0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00680535 -0.00680535 1.0 0.50000000 0.01361071 -0.01361071 1.0 0.50000000 0.02041606 -0.02041606 1.0 0.50000000 0.02722142 -0.02722142 1.0 0.50000000 0.03402677 -0.03402677 1.0 0.50000000 0.04083213 -0.04083213 1.0 0.50000000 0.04763748 -0.04763748 1.0 0.50000000 0.05444283 -0.05444283 1.0 0.50000000 0.06124819 -0.06124819 1.0 0.50000000 0.06805354 -0.06805354 1.0 0.50000000 0.07485890 -0.07485890 1.0 0.50000000 0.08166425 -0.08166425 1.0 0.50000000 0.08846960 -0.08846960 1.0 0.50000000 0.09527496 -0.09527496 1.0 0.50000000 0.10208031 -0.10208031 1.0 0.50000000 0.10888567 -0.10888567 1.0 0.50000000 0.11569102 -0.11569102 1.0 0.50000000 0.12249638 -0.12249638 1.0 0.50000000 0.12930173 -0.12930173 1.0 0.50000000 0.13610708 -0.13610708 1.0 0.50000000 0.14291244 -0.14291244 1.0 0.50000000 0.14971779 -0.14971779 1.0 0.50000000 0.15652315 -0.15652315 1.0 0.50000000 0.16332850 -0.16332850 1.0 0.50000000 0.17013385 -0.17013385 1.0 0.50000000 0.17693921 -0.17693921 1.0 0.82306079 0.50000000 0.17693921 1.0 0.81633036 0.50000000 0.18366964 1.0 0.80959992 0.50000000 0.19040008 1.0 0.80286949 0.50000000 0.19713051 1.0 0.79613906 0.50000000 0.20386094 1.0 0.78940863 0.50000000 0.21059137 1.0 0.78267819 0.50000000 0.21732181 1.0 0.77594776 0.50000000 0.22405224 1.0 0.76921733 0.50000000 0.23078267 1.0 0.76248689 0.50000000 0.23751311 1.0 0.75575646 0.50000000 0.24424354 1.0 0.74902603 0.50000000 0.25097397 1.0 0.74229559 0.50000000 0.25770441 1.0 0.73556516 0.50000000 0.26443484 1.0 0.72883473 0.50000000 0.27116527 1.0 0.72210429 0.50000000 0.27789571 1.0 0.71537386 0.50000000 0.28462614 1.0 0.70864343 0.50000000 0.29135657 1.0 0.70191299 0.50000000 0.29808701 1.0 0.69518256 0.50000000 0.30481744 1.0 0.68845213 0.50000000 0.31154787 1.0 0.68172169 0.50000000 0.31827831 1.0 0.67499126 0.50000000 0.32500874 1.0 0.66826083 0.50000000 0.33173917 1.0 0.66153040 0.50000000 0.33846960 1.0 0.65479996 0.50000000 0.34520004 1.0 0.64806953 0.50000000 0.35193047 1.0 0.64133910 0.50000000 0.35866090 1.0 0.63460866 0.50000000 0.36539134 1.0 0.62787823 0.50000000 0.37212177 1.0 0.62114780 0.50000000 0.37885220 1.0 0.61441736 0.50000000 0.38558264 1.0 0.60768693 0.50000000 0.39231307 1.0 0.60095650 0.50000000 0.39904350 1.0 0.59422606 0.50000000 0.40577394 1.0 0.58749563 0.50000000 0.41250437 1.0 0.58076520 0.50000000 0.41923480 1.0 0.57403476 0.50000000 0.42596524 1.0 0.56730433 0.50000000 0.43269567 1.0 0.56057390 0.50000000 0.43942610 1.0 0.55384347 0.50000000 0.44615653 1.0 0.54711303 0.50000000 0.45288697 1.0 0.54038260 0.50000000 0.45961740 1.0 0.53365217 0.50000000 0.46634783 1.0 0.52692173 0.50000000 0.47307827 1.0 0.52019130 0.50000000 0.47980870 1.0 0.51346087 0.50000000 0.48653913 1.0 0.50673043 0.50000000 0.49326957 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46875000 0.46875000 0.46875000 1.0 0.43750000 0.43750000 0.43750000 1.0 0.40625000 0.40625000 0.40625000 1.0 0.37500000 0.37500000 0.37500000 1.0 0.34375000 0.34375000 0.34375000 1.0 0.31250000 0.31250000 0.31250000 1.0 0.28125000 0.28125000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.21875000 0.21875000 0.21875000 1.0 0.18750000 0.18750000 0.18750000 1.0 0.15625000 0.15625000 0.15625000 1.0 0.12500000 0.12500000 0.12500000 1.0 0.09375000 0.09375000 0.09375000 1.0 0.06250000 0.06250000 0.06250000 1.0 0.03125000 0.03125000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00676939 0.00000000 -0.00676939 1.0 0.01353878 0.00000000 -0.01353878 1.0 0.02030818 0.00000000 -0.02030818 1.0 0.02707757 0.00000000 -0.02707757 1.0 0.03384696 0.00000000 -0.03384696 1.0 0.04061635 0.00000000 -0.04061635 1.0 0.04738574 0.00000000 -0.04738574 1.0 0.05415514 0.00000000 -0.05415514 1.0 0.06092453 0.00000000 -0.06092453 1.0 0.06769392 0.00000000 -0.06769392 1.0 0.07446331 0.00000000 -0.07446331 1.0 0.08123271 0.00000000 -0.08123271 1.0 0.08800210 0.00000000 -0.08800210 1.0 0.09477149 0.00000000 -0.09477149 1.0 0.10154088 0.00000000 -0.10154088 1.0 0.10831027 0.00000000 -0.10831027 1.0 0.11507967 0.00000000 -0.11507967 1.0 0.12184906 0.00000000 -0.12184906 1.0 0.12861845 0.00000000 -0.12861845 1.0 0.13538784 0.00000000 -0.13538784 1.0 0.14215723 0.00000000 -0.14215723 1.0 0.14892663 0.00000000 -0.14892663 1.0 0.15569602 0.00000000 -0.15569602 1.0 0.16246541 0.00000000 -0.16246541 1.0 0.16923480 0.00000000 -0.16923480 1.0 0.17600419 0.00000000 -0.17600419 1.0 0.18277359 0.00000000 -0.18277359 1.0 0.18954298 0.00000000 -0.18954298 1.0 0.19631237 0.00000000 -0.19631237 1.0 0.20308176 0.00000000 -0.20308176 1.0 0.20985115 0.00000000 -0.20985115 1.0 0.21662055 0.00000000 -0.21662055 1.0 0.22338994 0.00000000 -0.22338994 1.0 0.23015933 0.00000000 -0.23015933 1.0 0.23692872 -0.00000000 -0.23692872 1.0 0.24369812 0.00000000 -0.24369812 1.0 0.25046751 0.00000000 -0.25046751 1.0 0.25723690 0.00000000 -0.25723690 1.0 0.26400629 0.00000000 -0.26400629 1.0 0.27077568 0.00000000 -0.27077568 1.0 0.27754508 0.00000000 -0.27754508 1.0 0.28431447 0.00000000 -0.28431447 1.0 0.29108386 0.00000000 -0.29108386 1.0 0.29785325 0.00000000 -0.29785325 1.0 0.30462264 0.00000000 -0.30462264 1.0 0.31139204 0.00000000 -0.31139204 1.0 0.31816143 0.00000000 -0.31816143 1.0 0.32493082 0.00000000 -0.32493082 1.0 0.33170021 0.00000000 -0.33170021 1.0 0.33846960 0.00000000 -0.33846960 1.0 0.66153040 0.33846960 -0.00000000 1.0 0.65479996 0.34520004 -0.00000000 1.0 0.64806953 0.35193047 -0.00000000 1.0 0.64133910 0.35866090 -0.00000000 1.0 0.63460866 0.36539134 -0.00000000 1.0 0.62787823 0.37212177 -0.00000000 1.0 0.62114780 0.37885220 -0.00000000 1.0 0.61441736 0.38558264 -0.00000000 1.0 0.60768693 0.39231307 -0.00000000 1.0 0.60095650 0.39904350 -0.00000000 1.0 0.59422606 0.40577394 -0.00000000 1.0 0.58749563 0.41250437 -0.00000000 1.0 0.58076520 0.41923480 -0.00000000 1.0 0.57403476 0.42596524 -0.00000000 1.0 0.56730433 0.43269567 -0.00000000 1.0 0.56057390 0.43942610 -0.00000000 1.0 0.55384347 0.44615653 -0.00000000 1.0 0.54711303 0.45288697 -0.00000000 1.0 0.54038260 0.45961740 -0.00000000 1.0 0.53365217 0.46634783 -0.00000000 1.0 0.52692173 0.47307827 -0.00000000 1.0 0.52019130 0.47980870 -0.00000000 1.0 0.51346087 0.48653913 -0.00000000 1.0 0.50673043 0.49326957 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.52692173 0.52692173 0.02948987 1.0 0.55384347 0.55384347 0.05897974 1.0 0.58076520 0.58076520 0.08846960 1.0 0.60768693 0.60768693 0.11795947 1.0 0.63460866 0.63460866 0.14744934 1.0 0.66153040 0.66153040 0.17693921 1.0 0.66153040 0.66153040 0.17693921 1.0 0.65768443 0.65768443 0.18463113 1.0 0.65383847 0.65383847 0.19232306 1.0 0.64999251 0.64999251 0.20001498 1.0 0.64614655 0.64614655 0.20770690 1.0 0.64230059 0.64230059 0.21539883 1.0 0.63845462 0.63845462 0.22309075 1.0 0.63460866 0.63460866 0.23078267 1.0 0.63076270 0.63076270 0.23847460 1.0 0.62691674 0.62691674 0.24616652 1.0 0.62307078 0.62307078 0.25385844 1.0 0.61922482 0.61922482 0.26155037 1.0 0.61537885 0.61537885 0.26924229 1.0 0.61153289 0.61153289 0.27693422 1.0 0.60768693 0.60768693 0.28462614 1.0 0.60384097 0.60384097 0.29231806 1.0 0.59999501 0.59999501 0.30000999 1.0 0.59614904 0.59614904 0.30770191 1.0 0.59230308 0.59230308 0.31539383 1.0 0.58845712 0.58845712 0.32308576 1.0 0.58461116 0.58461116 0.33077768 1.0 0.58076520 0.58076520 0.33846960 1.0 0.57691924 0.57691924 0.34616153 1.0 0.57307327 0.57307327 0.35385345 1.0 0.56922731 0.56922731 0.36154538 1.0 0.56538135 0.56538135 0.36923730 1.0 0.56153539 0.56153539 0.37692922 1.0 0.55768943 0.55768943 0.38462115 1.0 0.55384347 0.55384347 0.39231307 1.0 0.54999750 0.54999750 0.40000499 1.0 0.54615154 0.54615154 0.40769692 1.0 0.54230558 0.54230558 0.41538884 1.0 0.53845962 0.53845962 0.42308076 1.0 0.53461366 0.53461366 0.43077269 1.0 0.53076769 0.53076769 0.43846461 1.0 0.52692173 0.52692173 0.44615653 1.0 0.52307577 0.52307577 0.45384846 1.0 0.51922981 0.51922981 0.46154038 1.0 0.51538385 0.51538385 0.46923231 1.0 0.51153789 0.51153789 0.47692423 1.0 0.50769192 0.50769192 0.48461615 1.0 0.50384596 0.50384596 0.49230808 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.52936916 0.03076996 0.03076996 1.0 0.55873833 0.06153993 0.06153993 1.0 0.58810749 0.09230989 0.09230989 1.0 0.61747665 0.12307986 0.12307986 1.0 0.64684581 0.15384982 0.15384982 1.0 0.67621498 0.18461978 0.18461978 1.0 0.70558414 0.21538975 0.21538975 1.0 0.73495330 0.24615971 0.24615971 1.0 0.76432247 0.27692968 0.27692968 1.0 0.79369163 0.30769964 0.30769964 1.0 0.82306079 0.33846960 0.33846960 1.0