! Pwscf input file created with ciftopw.py ! Compound: CaIn4Ir &control calculation = 'bands' prefix = 'CaIn4Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0145168919479008 celldm(2) = 1.7599207752705666 celldm(3) = 2.0501756619744875 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 57.00000000 ecutrho = 320.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 -0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 -0.00000000 0.00000000 1.0 0.09210526 -0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.11842105 -0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 -0.00000000 0.00000000 1.0 0.15789474 -0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 -0.00000000 0.00000000 1.0 0.19736842 -0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 -0.00000000 0.00000000 1.0 0.30263158 -0.00000000 0.00000000 1.0 0.31578947 -0.00000000 0.00000000 1.0 0.32894737 0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 -0.00000000 0.00000000 1.0 0.36842105 -0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 -0.00000000 0.00000000 1.0 0.40789474 -0.00000000 0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.43421053 0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 -0.00000000 0.00000000 1.0 0.48684211 -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 0.48684211 0.50000000 0.00000000 1.0 0.47368421 0.50000000 0.00000000 1.0 0.46052632 0.50000000 0.00000000 1.0 0.44736842 0.50000000 0.00000000 1.0 0.43421053 0.50000000 0.00000000 1.0 0.42105263 0.50000000 0.00000000 1.0 0.40789474 0.50000000 0.00000000 1.0 0.39473684 0.50000000 0.00000000 1.0 0.38157895 0.50000000 0.00000000 1.0 0.36842105 0.50000000 0.00000000 1.0 0.35526316 0.50000000 0.00000000 1.0 0.34210526 0.50000000 0.00000000 1.0 0.32894737 0.50000000 0.00000000 1.0 0.31578947 0.50000000 0.00000000 1.0 0.30263158 0.50000000 0.00000000 1.0 0.28947368 0.50000000 0.00000000 1.0 0.27631579 0.50000000 0.00000000 1.0 0.26315789 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23684211 0.50000000 0.00000000 1.0 0.22368421 0.50000000 0.00000000 1.0 0.21052632 0.50000000 0.00000000 1.0 0.19736842 0.50000000 0.00000000 1.0 0.18421053 0.50000000 0.00000000 1.0 0.17105263 0.50000000 0.00000000 1.0 0.15789474 0.50000000 0.00000000 1.0 0.14473684 0.50000000 0.00000000 1.0 0.13157895 0.50000000 0.00000000 1.0 0.11842105 0.50000000 0.00000000 1.0 0.10526316 0.50000000 0.00000000 1.0 0.09210526 0.50000000 0.00000000 1.0 0.07894737 0.50000000 0.00000000 1.0 0.06578947 0.50000000 0.00000000 1.0 0.05263158 0.50000000 0.00000000 1.0 0.03947368 0.50000000 0.00000000 1.0 0.02631579 0.50000000 0.00000000 1.0 0.01315789 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 0.01315789 0.00000000 0.50000000 1.0 0.02631579 -0.00000000 0.50000000 1.0 0.03947368 -0.00000000 0.50000000 1.0 0.05263158 -0.00000000 0.50000000 1.0 0.06578947 -0.00000000 0.50000000 1.0 0.07894737 0.00000000 0.50000000 1.0 0.09210526 -0.00000000 0.50000000 1.0 0.10526316 -0.00000000 0.50000000 1.0 0.11842105 -0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.14473684 -0.00000000 0.50000000 1.0 0.15789474 -0.00000000 0.50000000 1.0 0.17105263 -0.00000000 0.50000000 1.0 0.18421053 -0.00000000 0.50000000 1.0 0.19736842 0.00000000 0.50000000 1.0 0.21052632 0.00000000 0.50000000 1.0 0.22368421 0.00000000 0.50000000 1.0 0.23684211 -0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26315789 0.00000000 0.50000000 1.0 0.27631579 -0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.30263158 0.00000000 0.50000000 1.0 0.31578947 -0.00000000 0.50000000 1.0 0.32894737 -0.00000000 0.50000000 1.0 0.34210526 -0.00000000 0.50000000 1.0 0.35526316 -0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.38157895 -0.00000000 0.50000000 1.0 0.39473684 -0.00000000 0.50000000 1.0 0.40789474 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.43421053 0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.46052632 0.00000000 0.50000000 1.0 0.47368421 -0.00000000 0.50000000 1.0 0.48684211 -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 0.48684211 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.46052632 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.43421053 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.40789474 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.38157895 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.35526316 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.32894737 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.30263158 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.27631579 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.22368421 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.19736842 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.17105263 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.14473684 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.11842105 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.09210526 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.06578947 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.03947368 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.01315789 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