! Pwscf input file created with ciftopw.py ! Compound: Tl(ZnSb)2 &control calculation = 'bands' prefix = 'TlxZnSbx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4526317153984927 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2619513937915021 celldm(5) = -0.2619513937915021 celldm(6) = -0.4760972124169958 nat = 10 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 276.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.11538462 1.0 -0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.17307692 1.0 -0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 -0.00000000 0.00000000 0.32692308 1.0 -0.00000000 0.00000000 0.34615385 1.0 -0.00000000 0.00000000 0.36538462 1.0 -0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01923077 0.01923077 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05769231 0.05769231 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.09615385 0.09615385 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.13461538 0.13461538 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.17307692 0.17307692 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.21153846 0.21153846 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28846154 0.28846154 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32692308 0.32692308 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.36538462 0.36538462 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.40384615 0.40384615 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.44230769 0.44230769 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.48076923 0.48076923 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48648649 0.48648649 0.48648649 1.0 -0.47297297 0.47297297 0.47297297 1.0 -0.45945946 0.45945946 0.45945946 1.0 -0.44594595 0.44594595 0.44594595 1.0 -0.43243243 0.43243243 0.43243243 1.0 -0.41891892 0.41891892 0.41891892 1.0 -0.40540541 0.40540541 0.40540541 1.0 -0.39189189 0.39189189 0.39189189 1.0 -0.37837838 0.37837838 0.37837838 1.0 -0.36486486 0.36486486 0.36486486 1.0 -0.35135135 0.35135135 0.35135135 1.0 -0.33783784 0.33783784 0.33783784 1.0 -0.32432432 0.32432432 0.32432432 1.0 -0.31081081 0.31081081 0.31081081 1.0 -0.29729730 0.29729730 0.29729730 1.0 -0.28378378 0.28378378 0.28378378 1.0 -0.27027027 0.27027027 0.27027027 1.0 -0.25675676 0.25675676 0.25675676 1.0 -0.24324324 0.24324324 0.24324324 1.0 -0.22972973 0.22972973 0.22972973 1.0 -0.21621622 0.21621622 0.21621622 1.0 -0.20270270 0.20270270 0.20270270 1.0 -0.18918919 0.18918919 0.18918919 1.0 -0.17567568 0.17567568 0.17567568 1.0 -0.16216216 0.16216216 0.16216216 1.0 -0.14864865 0.14864865 0.14864865 1.0 -0.13513514 0.13513514 0.13513514 1.0 -0.12162162 0.12162162 0.12162162 1.0 -0.10810811 0.10810811 0.10810811 1.0 -0.09459459 0.09459459 0.09459459 1.0 -0.08108108 0.08108108 0.08108108 1.0 -0.06756757 0.06756757 0.06756757 1.0 -0.05405405 0.05405405 0.05405405 1.0 -0.04054054 0.04054054 0.04054054 1.0 -0.02702703 0.02702703 0.02702703 1.0 -0.01351351 0.01351351 0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01155303 0.01155303 -0.01155303 1.0 0.02310606 0.02310606 -0.02310606 1.0 0.03465909 0.03465909 -0.03465909 1.0 0.04621212 0.04621212 -0.04621212 1.0 0.05776516 0.05776516 -0.05776516 1.0 0.06931819 0.06931819 -0.06931819 1.0 0.08087122 0.08087122 -0.08087122 1.0 0.09242425 0.09242425 -0.09242425 1.0 0.10397728 0.10397728 -0.10397728 1.0 0.11553031 0.11553031 -0.11553031 1.0 0.12708334 0.12708334 -0.12708334 1.0 0.13863637 0.13863637 -0.13863637 1.0 0.15018941 0.15018941 -0.15018941 1.0 0.16174244 0.16174244 -0.16174244 1.0 0.17329547 0.17329547 -0.17329547 1.0 0.18484850 0.18484850 -0.18484850 1.0 0.19640153 0.19640153 -0.19640153 1.0 0.20795456 0.20795456 -0.20795456 1.0 0.21950759 0.21950759 -0.21950759 1.0 0.23106062 0.23106062 -0.23106062 1.0 0.24261366 0.24261366 -0.24261366 1.0 0.25416669 0.25416669 -0.25416669 1.0 0.26571972 0.26571972 -0.26571972 1.0 0.27727275 0.27727275 -0.27727275 1.0 0.28882578 0.28882578 -0.28882578 1.0 0.30037881 0.30037881 -0.30037881 1.0 0.31193184 0.31193184 -0.31193184 1.0 0.32348487 0.32348487 -0.32348487 1.0 0.33503791 0.33503791 -0.33503791 1.0 0.34659094 0.34659094 -0.34659094 1.0 0.35814397 0.35814397 -0.35814397 1.0 0.36969700 0.36969700 -0.36969700 1.0 0.38125003 0.38125003 -0.38125003 1.0 0.39280306 0.39280306 -0.39280306 1.0 0.40435609 0.40435609 -0.40435609 1.0 0.41590912 0.41590912 -0.41590912 1.0 0.42746216 0.42746216 -0.42746216 1.0 0.42746216 0.42746216 -0.42746216 1.0 0.42154675 0.42154675 -0.40488008 1.0 0.41563135 0.41563135 -0.38229801 1.0 0.40971594 0.40971594 -0.35971594 1.0 0.40380054 0.40380054 -0.33713387 1.0 0.39788513 0.39788513 -0.31455180 1.0 0.39196972 0.39196972 -0.29196972 1.0 0.38605432 0.38605432 -0.26938765 1.0 0.38013891 0.38013891 -0.24680558 1.0 0.37422351 0.37422351 -0.22422351 1.0 0.36830810 0.36830810 -0.20164144 1.0 0.36239270 0.36239270 -0.17905937 1.0 0.35647729 0.35647729 -0.15647729 1.0 0.35056189 0.35056189 -0.13389522 1.0 0.34464648 0.34464648 -0.11131315 1.0 0.33873108 0.33873108 -0.08873108 1.0 0.33281567 0.33281567 -0.06614901 1.0 0.32690027 0.32690027 -0.04356693 1.0 0.32098486 0.32098486 -0.02098486 1.0 0.31506946 0.31506946 0.00159721 1.0 0.30915405 0.30915405 0.02417928 1.0 0.30323865 0.30323865 0.04676135 1.0 0.29732324 0.29732324 0.06934343 1.0 0.29140784 0.29140784 0.09192550 1.0 0.28549243 0.28549243 0.11450757 1.0 0.27957703 0.27957703 0.13708964 1.0 0.27366162 0.27366162 0.15967171 1.0 0.26774622 0.26774622 0.18225378 1.0 0.26183081 0.26183081 0.20483586 1.0 0.25591541 0.25591541 0.22741793 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01781092 0.50302241 0.01781092 1.0 -0.03562185 0.50604482 0.03562185 1.0 -0.05343277 0.50906723 0.05343277 1.0 -0.07124369 0.51208964 0.07124369 1.0 -0.08905462 0.51511205 0.08905462 1.0 -0.10686554 0.51813446 0.10686554 1.0 -0.12467646 0.52115687 0.12467646 1.0 -0.14248739 0.52417928 0.14248739 1.0 -0.16029831 0.52720169 0.16029831 1.0 -0.17810923 0.53022410 0.17810923 1.0 -0.19592015 0.53324651 0.19592015 1.0 -0.21373108 0.53626892 0.21373108 1.0 -0.23154200 0.53929133 0.23154200 1.0 -0.24935292 0.54231374 0.24935292 1.0 -0.26716385 0.54533615 0.26716385 1.0 -0.28497477 0.54835856 0.28497477 1.0 -0.30278569 0.55138097 0.30278569 1.0 -0.32059662 0.55440338 0.32059662 1.0 -0.33840754 0.55742579 0.33840754 1.0 -0.35621846 0.56044820 0.35621846 1.0 -0.37402939 0.56347061 0.37402939 1.0 -0.39184031 0.56649302 0.39184031 1.0 -0.40965123 0.56951543 0.40965123 1.0 -0.42746216 0.57253784 0.42746216 1.0 -0.42746216 0.57253784 0.42746216 1.0 -0.43782471 0.56217529 0.43782471 1.0 -0.44818725 0.55181275 0.44818725 1.0 -0.45854980 0.54145020 0.45854980 1.0 -0.46891235 0.53108765 0.46891235 1.0 -0.47927490 0.52072510 0.47927490 1.0 -0.48963745 0.51036255 0.48963745 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01136364 0.01136364 0.48863636 1.0 0.02272727 0.02272727 0.47727273 1.0 0.03409091 0.03409091 0.46590909 1.0 0.04545455 0.04545455 0.45454545 1.0 0.05681818 0.05681818 0.44318182 1.0 0.06818182 0.06818182 0.43181818 1.0 0.07954545 0.07954545 0.42045455 1.0 0.09090909 0.09090909 0.40909091 1.0 0.10227273 0.10227273 0.39772727 1.0 0.11363636 0.11363636 0.38636364 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13636364 0.13636364 0.36363636 1.0 0.14772727 0.14772727 0.35227273 1.0 0.15909091 0.15909091 0.34090909 1.0 0.17045455 0.17045455 0.32954545 1.0 0.18181818 0.18181818 0.31818182 1.0 0.19318182 0.19318182 0.30681818 1.0 0.20454545 0.20454545 0.29545455 1.0 0.21590909 0.21590909 0.28409091 1.0 0.22727273 0.22727273 0.27272727 1.0 0.23863636 0.23863636 0.26136364 1.0 0.25000000 0.25000000 0.25000000 1.0