! Pwscf input file created with ciftopw.py ! Compound: Ba2PdF6 &control calculation = 'bands' prefix = 'Ba2PdF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1656063518986279 celldm(2) = 1.0000000000000000 celldm(3) = 0.6779214437114760 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7698379517600675 nat = 18 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00974178 0.00974178 0.00000000 1.0 0.01948357 0.01948357 0.00000000 1.0 0.02922535 0.02922535 0.00000000 1.0 0.03896714 0.03896714 0.00000000 1.0 0.04870892 0.04870892 0.00000000 1.0 0.05845070 0.05845070 0.00000000 1.0 0.06819249 0.06819249 0.00000000 1.0 0.07793427 0.07793427 0.00000000 1.0 0.08767606 0.08767606 0.00000000 1.0 0.09741784 0.09741784 0.00000000 1.0 0.10715963 0.10715963 0.00000000 1.0 0.11690141 0.11690141 0.00000000 1.0 0.12664319 0.12664319 0.00000000 1.0 0.13638498 0.13638498 0.00000000 1.0 0.14612676 0.14612676 0.00000000 1.0 0.15586855 0.15586855 0.00000000 1.0 0.16561033 0.16561033 0.00000000 1.0 0.17535211 0.17535211 0.00000000 1.0 0.18509390 0.18509390 0.00000000 1.0 0.19483568 0.19483568 0.00000000 1.0 0.20457747 0.20457747 0.00000000 1.0 0.21431925 0.21431925 0.00000000 1.0 0.22406104 0.22406104 0.00000000 1.0 0.23380282 0.23380282 0.00000000 1.0 0.24354460 0.24354460 0.00000000 1.0 0.25328639 0.25328639 0.00000000 1.0 0.26302817 0.26302817 0.00000000 1.0 0.27276996 0.27276996 0.00000000 1.0 0.28251174 0.28251174 0.00000000 1.0 0.28251174 0.28251174 0.00000000 1.0 0.25426057 0.30426057 0.00000000 1.0 0.22600939 0.32600939 0.00000000 1.0 0.19775822 0.34775822 0.00000000 1.0 0.16950704 0.36950704 0.00000000 1.0 0.14125587 0.39125587 0.00000000 1.0 0.11300470 0.41300470 0.00000000 1.0 0.08475352 0.43475352 0.00000000 1.0 0.05650235 0.45650235 0.00000000 1.0 0.02825117 0.47825117 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01923077 1.0 -0.00000000 0.50000000 0.03846154 1.0 -0.00000000 0.50000000 0.05769231 1.0 -0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.09615385 1.0 -0.00000000 0.50000000 0.11538462 1.0 -0.00000000 0.50000000 0.13461538 1.0 -0.00000000 0.50000000 0.15384615 1.0 -0.00000000 0.50000000 0.17307692 1.0 -0.00000000 0.50000000 0.19230769 1.0 -0.00000000 0.50000000 0.21153846 1.0 -0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.28846154 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.32692308 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.36538462 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.40384615 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.44230769 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.48076923 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02825117 0.47825117 0.50000000 1.0 0.05650235 0.45650235 0.50000000 1.0 0.08475352 0.43475352 0.50000000 1.0 0.11300470 0.41300470 0.50000000 1.0 0.14125587 0.39125587 0.50000000 1.0 0.16950704 0.36950704 0.50000000 1.0 0.19775822 0.34775822 0.50000000 1.0 0.22600939 0.32600939 0.50000000 1.0 0.25426057 0.30426057 0.50000000 1.0 0.28251174 0.28251174 0.50000000 1.0 0.28251174 0.28251174 0.50000000 1.0 0.27276996 0.27276996 0.50000000 1.0 0.26302817 0.26302817 0.50000000 1.0 0.25328639 0.25328639 0.50000000 1.0 0.24354460 0.24354460 0.50000000 1.0 0.23380282 0.23380282 0.50000000 1.0 0.22406104 0.22406104 0.50000000 1.0 0.21431925 0.21431925 0.50000000 1.0 0.20457747 0.20457747 0.50000000 1.0 0.19483568 0.19483568 0.50000000 1.0 0.18509390 0.18509390 0.50000000 1.0 0.17535211 0.17535211 0.50000000 1.0 0.16561033 0.16561033 0.50000000 1.0 0.15586855 0.15586855 0.50000000 1.0 0.14612676 0.14612676 0.50000000 1.0 0.13638498 0.13638498 0.50000000 1.0 0.12664319 0.12664319 0.50000000 1.0 0.11690141 0.11690141 0.50000000 1.0 0.10715963 0.10715963 0.50000000 1.0 0.09741784 0.09741784 0.50000000 1.0 0.08767606 0.08767606 0.50000000 1.0 0.07793427 0.07793427 0.50000000 1.0 0.06819249 0.06819249 0.50000000 1.0 0.05845070 0.05845070 0.50000000 1.0 0.04870892 0.04870892 0.50000000 1.0 0.03896714 0.03896714 0.50000000 1.0 0.02922535 0.02922535 0.50000000 1.0 0.01948357 0.01948357 0.50000000 1.0 0.00974178 0.00974178 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48076923 1.0 -0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.44230769 1.0 0.00000000 -0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.40384615 1.0 -0.00000000 0.00000000 0.38461538 1.0 0.00000000 -0.00000000 0.36538462 1.0 0.00000000 -0.00000000 0.34615385 1.0 0.00000000 -0.00000000 0.32692308 1.0 0.00000000 -0.00000000 0.30769231 1.0 0.00000000 -0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 -0.00000000 0.19230769 1.0 0.00000000 -0.00000000 0.17307692 1.0 0.00000000 -0.00000000 0.15384615 1.0 0.00000000 -0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 -0.00000000 0.09615385 1.0 -0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.05769231 1.0 -0.00000000 0.00000000 0.03846154 1.0 0.00000000 -0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02631579 0.02631579 0.00000000 1.0 -0.05263158 0.05263158 0.00000000 1.0 -0.07894737 0.07894737 0.00000000 1.0 -0.10526316 0.10526316 0.00000000 1.0 -0.13157895 0.13157895 0.00000000 1.0 -0.15789474 0.15789474 0.00000000 1.0 -0.18421053 0.18421053 0.00000000 1.0 -0.21052632 0.21052632 0.00000000 1.0 -0.23684211 0.23684211 0.00000000 1.0 -0.26315789 0.26315789 0.00000000 1.0 -0.28947368 0.28947368 0.00000000 1.0 -0.31578947 0.31578947 0.00000000 1.0 -0.34210526 0.34210526 0.00000000 1.0 -0.36842105 0.36842105 0.00000000 1.0 -0.39473684 0.39473684 0.00000000 1.0 -0.42105263 0.42105263 0.00000000 1.0 -0.44736842 0.44736842 0.00000000 1.0 -0.47368421 0.47368421 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49054399 0.50945601 0.00000000 1.0 -0.48108798 0.51891202 0.00000000 1.0 -0.47163197 0.52836803 0.00000000 1.0 -0.46217595 0.53782405 0.00000000 1.0 -0.45271994 0.54728006 0.00000000 1.0 -0.44326393 0.55673607 0.00000000 1.0 -0.43380792 0.56619208 0.00000000 1.0 -0.42435191 0.57564809 0.00000000 1.0 -0.41489590 0.58510410 0.00000000 1.0 -0.40543989 0.59456011 0.00000000 1.0 -0.39598388 0.60401612 0.00000000 1.0 -0.38652786 0.61347214 0.00000000 1.0 -0.37707185 0.62292815 0.00000000 1.0 -0.36761584 0.63238416 0.00000000 1.0 -0.35815983 0.64184017 0.00000000 1.0 -0.34870382 0.65129618 0.00000000 1.0 -0.33924781 0.66075219 0.00000000 1.0 -0.32979180 0.67020820 0.00000000 1.0 -0.32033579 0.67966421 0.00000000 1.0 -0.31087977 0.68912023 0.00000000 1.0 -0.30142376 0.69857624 0.00000000 1.0 -0.29196775 0.70803225 0.00000000 1.0 -0.28251174 0.71748826 0.00000000 1.0 -0.28251174 0.71748826 0.00000000 1.0 -0.28251174 0.71748826 0.01923077 1.0 -0.28251174 0.71748826 0.03846154 1.0 -0.28251174 0.71748826 0.05769231 1.0 -0.28251174 0.71748826 0.07692308 1.0 -0.28251174 0.71748826 0.09615385 1.0 -0.28251174 0.71748826 0.11538462 1.0 -0.28251174 0.71748826 0.13461538 1.0 -0.28251174 0.71748826 0.15384615 1.0 -0.28251174 0.71748826 0.17307692 1.0 -0.28251174 0.71748826 0.19230769 1.0 -0.28251174 0.71748826 0.21153846 1.0 -0.28251174 0.71748826 0.23076923 1.0 -0.28251174 0.71748826 0.25000000 1.0 -0.28251174 0.71748826 0.26923077 1.0 -0.28251174 0.71748826 0.28846154 1.0 -0.28251174 0.71748826 0.30769231 1.0 -0.28251174 0.71748826 0.32692308 1.0 -0.28251174 0.71748826 0.34615385 1.0 -0.28251174 0.71748826 0.36538462 1.0 -0.28251174 0.71748826 0.38461538 1.0 -0.28251174 0.71748826 0.40384615 1.0 -0.28251174 0.71748826 0.42307692 1.0 -0.28251174 0.71748826 0.44230769 1.0 -0.28251174 0.71748826 0.46153846 1.0 -0.28251174 0.71748826 0.48076923 1.0 -0.28251174 0.71748826 0.50000000 1.0 -0.28251174 0.71748826 0.50000000 1.0 -0.29196775 0.70803225 0.50000000 1.0 -0.30142376 0.69857624 0.50000000 1.0 -0.31087977 0.68912023 0.50000000 1.0 -0.32033579 0.67966421 0.50000000 1.0 -0.32979180 0.67020820 0.50000000 1.0 -0.33924781 0.66075219 0.50000000 1.0 -0.34870382 0.65129618 0.50000000 1.0 -0.35815983 0.64184017 0.50000000 1.0 -0.36761584 0.63238416 0.50000000 1.0 -0.37707185 0.62292815 0.50000000 1.0 -0.38652786 0.61347214 0.50000000 1.0 -0.39598388 0.60401612 0.50000000 1.0 -0.40543989 0.59456011 0.50000000 1.0 -0.41489590 0.58510410 0.50000000 1.0 -0.42435191 0.57564809 0.50000000 1.0 -0.43380792 0.56619208 0.50000000 1.0 -0.44326393 0.55673607 0.50000000 1.0 -0.45271994 0.54728006 0.50000000 1.0 -0.46217595 0.53782405 0.50000000 1.0 -0.47163197 0.52836803 0.50000000 1.0 -0.48108798 0.51891202 0.50000000 1.0 -0.49054399 0.50945601 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48076923 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.44230769 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.40384615 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.36538462 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.32692308 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.28846154 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.21153846 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.17307692 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.13461538 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.09615385 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.05769231 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.01923077 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02631579 0.02631579 0.50000000 1.0 -0.05263158 0.05263158 0.50000000 1.0 -0.07894737 0.07894737 0.50000000 1.0 -0.10526316 0.10526316 0.50000000 1.0 -0.13157895 0.13157895 0.50000000 1.0 -0.15789474 0.15789474 0.50000000 1.0 -0.18421053 0.18421053 0.50000000 1.0 -0.21052632 0.21052632 0.50000000 1.0 -0.23684211 0.23684211 0.50000000 1.0 -0.26315789 0.26315789 0.50000000 1.0 -0.28947368 0.28947368 0.50000000 1.0 -0.31578947 0.31578947 0.50000000 1.0 -0.34210526 0.34210526 0.50000000 1.0 -0.36842105 0.36842105 0.50000000 1.0 -0.39473684 0.39473684 0.50000000 1.0 -0.42105263 0.42105263 0.50000000 1.0 -0.44736842 0.44736842 0.50000000 1.0 -0.47368421 0.47368421 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0