! Pwscf input file created with ciftopw.py ! Compound: CaCdPt &control calculation = 'bands' prefix = 'CaCdPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0691299730299999 celldm(2) = 1.7007025761124122 celldm(3) = 1.9934426229508198 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.00000000 0.00000000 1.0 0.02702703 0.00000000 0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 0.00000000 0.00000000 1.0 0.06756757 0.00000000 0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 0.09459459 0.00000000 0.00000000 1.0 0.10810811 0.00000000 0.00000000 1.0 0.12162162 -0.00000000 0.00000000 1.0 0.13513514 0.00000000 0.00000000 1.0 0.14864865 0.00000000 0.00000000 1.0 0.16216216 0.00000000 0.00000000 1.0 0.17567568 -0.00000000 0.00000000 1.0 0.18918919 0.00000000 0.00000000 1.0 0.20270270 0.00000000 0.00000000 1.0 0.21621622 0.00000000 0.00000000 1.0 0.22972973 0.00000000 0.00000000 1.0 0.24324324 -0.00000000 0.00000000 1.0 0.25675676 0.00000000 0.00000000 1.0 0.27027027 0.00000000 0.00000000 1.0 0.28378378 0.00000000 0.00000000 1.0 0.29729730 0.00000000 0.00000000 1.0 0.31081081 0.00000000 0.00000000 1.0 0.32432432 0.00000000 0.00000000 1.0 0.33783784 0.00000000 0.00000000 1.0 0.35135135 -0.00000000 0.00000000 1.0 0.36486486 0.00000000 0.00000000 1.0 0.37837838 0.00000000 0.00000000 1.0 0.39189189 0.00000000 0.00000000 1.0 0.40540541 0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 0.43243243 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.47297297 -0.00000000 0.00000000 1.0 0.48648649 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02272727 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06818182 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.11363636 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15909091 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.20454545 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.29545455 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.34090909 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.38636364 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.43181818 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.47727273 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48648649 0.50000000 0.00000000 1.0 0.47297297 0.50000000 0.00000000 1.0 0.45945946 0.50000000 0.00000000 1.0 0.44594595 0.50000000 0.00000000 1.0 0.43243243 0.50000000 0.00000000 1.0 0.41891892 0.50000000 0.00000000 1.0 0.40540541 0.50000000 0.00000000 1.0 0.39189189 0.50000000 0.00000000 1.0 0.37837838 0.50000000 0.00000000 1.0 0.36486486 0.50000000 0.00000000 1.0 0.35135135 0.50000000 0.00000000 1.0 0.33783784 0.50000000 0.00000000 1.0 0.32432432 0.50000000 0.00000000 1.0 0.31081081 0.50000000 0.00000000 1.0 0.29729730 0.50000000 0.00000000 1.0 0.28378378 0.50000000 0.00000000 1.0 0.27027027 0.50000000 0.00000000 1.0 0.25675676 0.50000000 0.00000000 1.0 0.24324324 0.50000000 0.00000000 1.0 0.22972973 0.50000000 0.00000000 1.0 0.21621622 0.50000000 0.00000000 1.0 0.20270270 0.50000000 0.00000000 1.0 0.18918919 0.50000000 0.00000000 1.0 0.17567568 0.50000000 0.00000000 1.0 0.16216216 0.50000000 0.00000000 1.0 0.14864865 0.50000000 0.00000000 1.0 0.13513514 0.50000000 0.00000000 1.0 0.12162162 0.50000000 0.00000000 1.0 0.10810811 0.50000000 0.00000000 1.0 0.09459459 0.50000000 0.00000000 1.0 0.08108108 0.50000000 0.00000000 1.0 0.06756757 0.50000000 0.00000000 1.0 0.05405405 0.50000000 0.00000000 1.0 0.04054054 0.50000000 0.00000000 1.0 0.02702703 0.50000000 0.00000000 1.0 0.01351351 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02631579 1.0 0.00000000 -0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 -0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 -0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 -0.00000000 0.39473684 1.0 0.00000000 -0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01351351 0.00000000 0.50000000 1.0 0.02702703 0.00000000 0.50000000 1.0 0.04054054 -0.00000000 0.50000000 1.0 0.05405405 -0.00000000 0.50000000 1.0 0.06756757 -0.00000000 0.50000000 1.0 0.08108108 0.00000000 0.50000000 1.0 0.09459459 -0.00000000 0.50000000 1.0 0.10810811 -0.00000000 0.50000000 1.0 0.12162162 -0.00000000 0.50000000 1.0 0.13513514 -0.00000000 0.50000000 1.0 0.14864865 0.00000000 0.50000000 1.0 0.16216216 -0.00000000 0.50000000 1.0 0.17567568 -0.00000000 0.50000000 1.0 0.18918919 0.00000000 0.50000000 1.0 0.20270270 0.00000000 0.50000000 1.0 0.21621622 -0.00000000 0.50000000 1.0 0.22972973 0.00000000 0.50000000 1.0 0.24324324 0.00000000 0.50000000 1.0 0.25675676 0.00000000 0.50000000 1.0 0.27027027 0.00000000 0.50000000 1.0 0.28378378 0.00000000 0.50000000 1.0 0.29729730 0.00000000 0.50000000 1.0 0.31081081 0.00000000 0.50000000 1.0 0.32432432 0.00000000 0.50000000 1.0 0.33783784 0.00000000 0.50000000 1.0 0.35135135 -0.00000000 0.50000000 1.0 0.36486486 -0.00000000 0.50000000 1.0 0.37837838 -0.00000000 0.50000000 1.0 0.39189189 0.00000000 0.50000000 1.0 0.40540541 0.00000000 0.50000000 1.0 0.41891892 0.00000000 0.50000000 1.0 0.43243243 0.00000000 0.50000000 1.0 0.44594595 -0.00000000 0.50000000 1.0 0.45945946 -0.00000000 0.50000000 1.0 0.47297297 -0.00000000 0.50000000 1.0 0.48648649 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02272727 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06818182 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.11363636 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15909091 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.20454545 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.29545455 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.34090909 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.38636364 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.43181818 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.47727273 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48648649 0.50000000 0.50000000 1.0 0.47297297 0.50000000 0.50000000 1.0 0.45945946 0.50000000 0.50000000 1.0 0.44594595 0.50000000 0.50000000 1.0 0.43243243 0.50000000 0.50000000 1.0 0.41891892 0.50000000 0.50000000 1.0 0.40540541 0.50000000 0.50000000 1.0 0.39189189 0.50000000 0.50000000 1.0 0.37837838 0.50000000 0.50000000 1.0 0.36486486 0.50000000 0.50000000 1.0 0.35135135 0.50000000 0.50000000 1.0 0.33783784 0.50000000 0.50000000 1.0 0.32432432 0.50000000 0.50000000 1.0 0.31081081 0.50000000 0.50000000 1.0 0.29729730 0.50000000 0.50000000 1.0 0.28378378 0.50000000 0.50000000 1.0 0.27027027 0.50000000 0.50000000 1.0 0.25675676 0.50000000 0.50000000 1.0 0.24324324 0.50000000 0.50000000 1.0 0.22972973 0.50000000 0.50000000 1.0 0.21621622 0.50000000 0.50000000 1.0 0.20270270 0.50000000 0.50000000 1.0 0.18918919 0.50000000 0.50000000 1.0 0.17567568 0.50000000 0.50000000 1.0 0.16216216 0.50000000 0.50000000 1.0 0.14864865 0.50000000 0.50000000 1.0 0.13513514 0.50000000 0.50000000 1.0 0.12162162 0.50000000 0.50000000 1.0 0.10810811 0.50000000 0.50000000 1.0 0.09459459 0.50000000 0.50000000 1.0 0.08108108 0.50000000 0.50000000 1.0 0.06756757 0.50000000 0.50000000 1.0 0.05405405 0.50000000 0.50000000 1.0 0.04054054 0.50000000 0.50000000 1.0 0.02702703 0.50000000 0.50000000 1.0 0.01351351 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47727273 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.02272727 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47368421 1.0 0.50000000 0.00000000 0.44736842 1.0 0.50000000 0.00000000 0.42105263 1.0 0.50000000 0.00000000 0.39473684 1.0 0.50000000 0.00000000 0.36842105 1.0 0.50000000 0.00000000 0.34210526 1.0 0.50000000 0.00000000 0.31578947 1.0 0.50000000 0.00000000 0.28947368 1.0 0.50000000 0.00000000 0.26315789 1.0 0.50000000 -0.00000000 0.23684211 1.0 0.50000000 0.00000000 0.21052632 1.0 0.50000000 0.00000000 0.18421053 1.0 0.50000000 -0.00000000 0.15789474 1.0 0.50000000 0.00000000 0.13157895 1.0 0.50000000 0.00000000 0.10526316 1.0 0.50000000 0.00000000 0.07894737 1.0 0.50000000 0.00000000 0.05263158 1.0 0.50000000 0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0