! Pwscf input file created with ciftopw.py ! Compound: Ca3Ni7B2 &control calculation = 'bands' prefix = 'Ca3Ni7B2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6263304392335662 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.7780315868628770 celldm(5) = 0.7780315868628770 celldm(6) = 0.7780315868628769 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 325.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 247 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.00000000 0.00000000 1.0 0.02777778 0.00000000 0.00000000 1.0 0.04166667 -0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06944444 0.00000000 -0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.09722222 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13888889 0.00000000 -0.00000000 1.0 0.15277778 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.18055556 -0.00000000 -0.00000000 1.0 0.19444444 0.00000000 0.00000000 1.0 0.20833333 -0.00000000 -0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23611111 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26388889 0.00000000 0.00000000 1.0 0.27777778 0.00000000 -0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30555556 0.00000000 0.00000000 1.0 0.31944444 -0.00000000 -0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34722222 -0.00000000 0.00000000 1.0 0.36111111 -0.00000000 -0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40277778 0.00000000 0.00000000 1.0 0.41666667 -0.00000000 -0.00000000 1.0 0.43055556 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45833333 -0.00000000 -0.00000000 1.0 0.47222222 0.00000000 -0.00000000 1.0 0.48611111 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00815055 -0.00815055 1.0 0.50000000 0.01630111 -0.01630111 1.0 0.50000000 0.02445166 -0.02445166 1.0 0.50000000 0.03260222 -0.03260222 1.0 0.50000000 0.04075277 -0.04075277 1.0 0.50000000 0.04890333 -0.04890333 1.0 0.50000000 0.05705388 -0.05705388 1.0 0.50000000 0.06520444 -0.06520444 1.0 0.50000000 0.07335499 -0.07335499 1.0 0.50000000 0.08150555 -0.08150555 1.0 0.50000000 0.08965610 -0.08965610 1.0 0.50000000 0.09780666 -0.09780666 1.0 0.50000000 0.10595721 -0.10595721 1.0 0.50000000 0.11410777 -0.11410777 1.0 0.50000000 0.12225832 -0.12225832 1.0 0.50000000 0.13040888 -0.13040888 1.0 0.50000000 0.13855943 -0.13855943 1.0 0.50000000 0.14670999 -0.14670999 1.0 0.50000000 0.15486054 -0.15486054 1.0 0.50000000 0.16301110 -0.16301110 1.0 0.50000000 0.17116165 -0.17116165 1.0 0.50000000 0.17931221 -0.17931221 1.0 0.50000000 0.18746276 -0.18746276 1.0 0.50000000 0.19561332 -0.19561332 1.0 0.80438668 0.50000000 0.19561332 1.0 0.79637651 0.50000000 0.20362349 1.0 0.78836633 0.50000000 0.21163367 1.0 0.78035615 0.50000000 0.21964385 1.0 0.77234598 0.50000000 0.22765402 1.0 0.76433580 0.50000000 0.23566420 1.0 0.75632563 0.50000000 0.24367437 1.0 0.74831545 0.50000000 0.25168455 1.0 0.74030527 0.50000000 0.25969473 1.0 0.73229510 0.50000000 0.26770490 1.0 0.72428492 0.50000000 0.27571508 1.0 0.71627475 0.50000000 0.28372525 1.0 0.70826457 0.50000000 0.29173543 1.0 0.70025440 0.50000000 0.29974560 1.0 0.69224422 0.50000000 0.30775578 1.0 0.68423404 0.50000000 0.31576596 1.0 0.67622387 0.50000000 0.32377613 1.0 0.66821369 0.50000000 0.33178631 1.0 0.66020352 0.50000000 0.33979648 1.0 0.65219334 0.50000000 0.34780666 1.0 0.64418316 0.50000000 0.35581684 1.0 0.63617299 0.50000000 0.36382701 1.0 0.62816281 0.50000000 0.37183719 1.0 0.62015264 0.50000000 0.37984736 1.0 0.61214246 0.50000000 0.38785754 1.0 0.60413229 0.50000000 0.39586771 1.0 0.59612211 0.50000000 0.40387789 1.0 0.58811193 0.50000000 0.41188807 1.0 0.58010176 0.50000000 0.41989824 1.0 0.57209158 0.50000000 0.42790842 1.0 0.56408141 0.50000000 0.43591859 1.0 0.55607123 0.50000000 0.44392877 1.0 0.54806105 0.50000000 0.45193895 1.0 0.54005088 0.50000000 0.45994912 1.0 0.53204070 0.50000000 0.46795930 1.0 0.52403053 0.50000000 0.47596947 1.0 0.51602035 0.50000000 0.48397965 1.0 0.50801018 0.50000000 0.49198982 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47727273 0.47727273 0.47727273 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43181818 0.43181818 0.43181818 1.0 0.40909091 0.40909091 0.40909091 1.0 0.38636364 0.38636364 0.38636364 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34090909 0.34090909 0.34090909 1.0 0.31818182 0.31818182 0.31818182 1.0 0.29545455 0.29545455 0.29545455 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22727273 0.22727273 0.22727273 1.0 0.20454545 0.20454545 0.20454545 1.0 0.18181818 0.18181818 0.18181818 1.0 0.15909091 0.15909091 0.15909091 1.0 0.13636364 0.13636364 0.13636364 1.0 0.11363636 0.11363636 0.11363636 1.0 0.09090909 0.09090909 0.09090909 1.0 0.06818182 0.06818182 0.06818182 1.0 0.04545455 0.04545455 0.04545455 1.0 0.02272727 0.02272727 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00808853 0.00000000 -0.00808853 1.0 0.01617705 0.00000000 -0.01617705 1.0 0.02426558 0.00000000 -0.02426558 1.0 0.03235411 0.00000000 -0.03235411 1.0 0.04044263 0.00000000 -0.04044263 1.0 0.04853116 0.00000000 -0.04853116 1.0 0.05661969 0.00000000 -0.05661969 1.0 0.06470822 0.00000000 -0.06470822 1.0 0.07279674 0.00000000 -0.07279674 1.0 0.08088527 0.00000000 -0.08088527 1.0 0.08897380 0.00000000 -0.08897380 1.0 0.09706232 0.00000000 -0.09706232 1.0 0.10515085 0.00000000 -0.10515085 1.0 0.11323938 0.00000000 -0.11323938 1.0 0.12132790 0.00000000 -0.12132790 1.0 0.12941643 0.00000000 -0.12941643 1.0 0.13750496 0.00000000 -0.13750496 1.0 0.14559349 0.00000000 -0.14559349 1.0 0.15368201 0.00000000 -0.15368201 1.0 0.16177054 0.00000000 -0.16177054 1.0 0.16985907 0.00000000 -0.16985907 1.0 0.17794759 0.00000000 -0.17794759 1.0 0.18603612 -0.00000000 -0.18603612 1.0 0.19412465 0.00000000 -0.19412465 1.0 0.20221317 0.00000000 -0.20221317 1.0 0.21030170 0.00000000 -0.21030170 1.0 0.21839023 0.00000000 -0.21839023 1.0 0.22647875 0.00000000 -0.22647875 1.0 0.23456728 -0.00000000 -0.23456728 1.0 0.24265581 0.00000000 -0.24265581 1.0 0.25074434 0.00000000 -0.25074434 1.0 0.25883286 0.00000000 -0.25883286 1.0 0.26692139 -0.00000000 -0.26692139 1.0 0.27500992 0.00000000 -0.27500992 1.0 0.28309844 0.00000000 -0.28309844 1.0 0.29118697 0.00000000 -0.29118697 1.0 0.29927550 -0.00000000 -0.29927550 1.0 0.30736402 0.00000000 -0.30736402 1.0 0.31545255 0.00000000 -0.31545255 1.0 0.32354108 0.00000000 -0.32354108 1.0 0.33162961 0.00000000 -0.33162961 1.0 0.33971813 0.00000000 -0.33971813 1.0 0.34780666 0.00000000 -0.34780666 1.0 0.65219334 0.34780666 0.00000000 1.0 0.64418316 0.35581684 0.00000000 1.0 0.63617299 0.36382701 0.00000000 1.0 0.62816281 0.37183719 0.00000000 1.0 0.62015264 0.37984736 0.00000000 1.0 0.61214246 0.38785754 0.00000000 1.0 0.60413229 0.39586771 0.00000000 1.0 0.59612211 0.40387789 0.00000000 1.0 0.58811193 0.41188807 0.00000000 1.0 0.58010176 0.41989824 0.00000000 1.0 0.57209158 0.42790842 0.00000000 1.0 0.56408141 0.43591859 0.00000000 1.0 0.55607123 0.44392877 0.00000000 1.0 0.54806105 0.45193895 0.00000000 1.0 0.54005088 0.45994912 0.00000000 1.0 0.53204070 0.46795930 0.00000000 1.0 0.52403053 0.47596947 0.00000000 1.0 0.51602035 0.48397965 0.00000000 1.0 0.50801018 0.49198982 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51902417 0.51902417 0.02445166 1.0 0.53804834 0.53804834 0.04890333 1.0 0.55707250 0.55707250 0.07335499 1.0 0.57609667 0.57609667 0.09780666 1.0 0.59512084 0.59512084 0.12225832 1.0 0.61414501 0.61414501 0.14670999 1.0 0.63316917 0.63316917 0.17116165 1.0 0.65219334 0.65219334 0.19561332 1.0 0.65219334 0.65219334 0.19561332 1.0 0.64758142 0.64758142 0.20483716 1.0 0.64296950 0.64296950 0.21406100 1.0 0.63835758 0.63835758 0.22328484 1.0 0.63374566 0.63374566 0.23250867 1.0 0.62913374 0.62913374 0.24173251 1.0 0.62452182 0.62452182 0.25095635 1.0 0.61990990 0.61990990 0.26018019 1.0 0.61529799 0.61529799 0.26940403 1.0 0.61068607 0.61068607 0.27862787 1.0 0.60607415 0.60607415 0.28785171 1.0 0.60146223 0.60146223 0.29707555 1.0 0.59685031 0.59685031 0.30629938 1.0 0.59223839 0.59223839 0.31552322 1.0 0.58762647 0.58762647 0.32474706 1.0 0.58301455 0.58301455 0.33397090 1.0 0.57840263 0.57840263 0.34319474 1.0 0.57379071 0.57379071 0.35241858 1.0 0.56917879 0.56917879 0.36164242 1.0 0.56456687 0.56456687 0.37086626 1.0 0.55995495 0.55995495 0.38009010 1.0 0.55534303 0.55534303 0.38931393 1.0 0.55073111 0.55073111 0.39853777 1.0 0.54611919 0.54611919 0.40776161 1.0 0.54150727 0.54150727 0.41698545 1.0 0.53689536 0.53689536 0.42620929 1.0 0.53228344 0.53228344 0.43543313 1.0 0.52767152 0.52767152 0.44465697 1.0 0.52305960 0.52305960 0.45388081 1.0 0.51844768 0.51844768 0.46310464 1.0 0.51383576 0.51383576 0.47232848 1.0 0.50922384 0.50922384 0.48155232 1.0 0.50461192 0.50461192 0.49077616 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52029245 0.02318711 0.02318711 1.0 0.54058489 0.04637422 0.04637422 1.0 0.56087734 0.06956133 0.06956133 1.0 0.58116978 0.09274844 0.09274844 1.0 0.60146223 0.11593555 0.11593555 1.0 0.62175467 0.13912266 0.13912266 1.0 0.64204712 0.16230977 0.16230977 1.0 0.66233956 0.18549688 0.18549688 1.0 0.68263201 0.20868400 0.20868400 1.0 0.70292445 0.23187111 0.23187111 1.0 0.72321690 0.25505822 0.25505822 1.0 0.74350935 0.27824533 0.27824533 1.0 0.76380179 0.30143244 0.30143244 1.0 0.78409424 0.32461955 0.32461955 1.0 0.80438668 0.34780666 0.34780666 1.0