! Pwscf input file created with ciftopw.py ! Compound: BaNiF4 &control calculation = 'bands' prefix = 'BaNiF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2457071330972216 celldm(2) = 1.0000000000000002 celldm(3) = 0.7704180983347259 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8478057034677435 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 0.00659979 0.00659979 0.00000000 1.0 0.01319957 0.01319957 0.00000000 1.0 0.01979936 0.01979936 0.00000000 1.0 0.02639914 0.02639914 0.00000000 1.0 0.03299893 0.03299893 0.00000000 1.0 0.03959872 0.03959872 0.00000000 1.0 0.04619850 0.04619850 0.00000000 1.0 0.05279829 0.05279829 0.00000000 1.0 0.05939807 0.05939807 0.00000000 1.0 0.06599786 0.06599786 0.00000000 1.0 0.07259764 0.07259764 0.00000000 1.0 0.07919743 0.07919743 0.00000000 1.0 0.08579722 0.08579722 0.00000000 1.0 0.09239700 0.09239700 0.00000000 1.0 0.09899679 0.09899679 0.00000000 1.0 0.10559657 0.10559657 0.00000000 1.0 0.11219636 0.11219636 0.00000000 1.0 0.11879615 0.11879615 0.00000000 1.0 0.12539593 0.12539593 0.00000000 1.0 0.13199572 0.13199572 0.00000000 1.0 0.13859550 0.13859550 0.00000000 1.0 0.14519529 0.14519529 0.00000000 1.0 0.15179507 0.15179507 0.00000000 1.0 0.15839486 0.15839486 0.00000000 1.0 0.16499465 0.16499465 0.00000000 1.0 0.17159443 0.17159443 0.00000000 1.0 0.17819422 0.17819422 0.00000000 1.0 0.18479400 0.18479400 0.00000000 1.0 0.19139379 0.19139379 0.00000000 1.0 0.19799358 0.19799358 0.00000000 1.0 0.20459336 0.20459336 0.00000000 1.0 0.21119315 0.21119315 0.00000000 1.0 0.21779293 0.21779293 0.00000000 1.0 0.22439272 0.22439272 0.00000000 1.0 0.23099251 0.23099251 0.00000000 1.0 0.23759229 0.23759229 0.00000000 1.0 0.24419208 0.24419208 0.00000000 1.0 0.25079186 0.25079186 0.00000000 1.0 0.25739165 0.25739165 0.00000000 1.0 0.26399143 0.26399143 0.00000000 1.0 0.27059122 0.27059122 0.00000000 1.0 0.27059122 0.27059122 0.00000000 1.0 0.24804195 0.28970862 0.00000000 1.0 0.22549268 0.30882602 0.00000000 1.0 0.20294342 0.32794342 0.00000000 1.0 0.18039415 0.34706081 0.00000000 1.0 0.15784488 0.36617821 0.00000000 1.0 0.13529561 0.38529561 0.00000000 1.0 0.11274634 0.40441301 0.00000000 1.0 0.09019707 0.42353041 0.00000000 1.0 0.06764781 0.44264781 0.00000000 1.0 0.04509854 0.46176520 0.00000000 1.0 0.02254927 0.48088260 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01785714 1.0 0.00000000 0.50000000 0.03571429 1.0 0.00000000 0.50000000 0.05357143 1.0 0.00000000 0.50000000 0.07142857 1.0 0.00000000 0.50000000 0.08928571 1.0 0.00000000 0.50000000 0.10714286 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.14285714 1.0 0.00000000 0.50000000 0.16071429 1.0 0.00000000 0.50000000 0.17857143 1.0 0.00000000 0.50000000 0.19642857 1.0 0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.23214286 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26785714 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.30357143 1.0 0.00000000 0.50000000 0.32142857 1.0 0.00000000 0.50000000 0.33928571 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39285714 1.0 0.00000000 0.50000000 0.41071429 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.44642857 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.48214286 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02254927 0.48088260 0.50000000 1.0 0.04509854 0.46176520 0.50000000 1.0 0.06764781 0.44264781 0.50000000 1.0 0.09019707 0.42353041 0.50000000 1.0 0.11274634 0.40441301 0.50000000 1.0 0.13529561 0.38529561 0.50000000 1.0 0.15784488 0.36617821 0.50000000 1.0 0.18039415 0.34706081 0.50000000 1.0 0.20294342 0.32794342 0.50000000 1.0 0.22549268 0.30882602 0.50000000 1.0 0.24804195 0.28970862 0.50000000 1.0 0.27059122 0.27059122 0.50000000 1.0 0.27059122 0.27059122 0.50000000 1.0 0.26399143 0.26399143 0.50000000 1.0 0.25739165 0.25739165 0.50000000 1.0 0.25079186 0.25079186 0.50000000 1.0 0.24419208 0.24419208 0.50000000 1.0 0.23759229 0.23759229 0.50000000 1.0 0.23099251 0.23099251 0.50000000 1.0 0.22439272 0.22439272 0.50000000 1.0 0.21779293 0.21779293 0.50000000 1.0 0.21119315 0.21119315 0.50000000 1.0 0.20459336 0.20459336 0.50000000 1.0 0.19799358 0.19799358 0.50000000 1.0 0.19139379 0.19139379 0.50000000 1.0 0.18479400 0.18479400 0.50000000 1.0 0.17819422 0.17819422 0.50000000 1.0 0.17159443 0.17159443 0.50000000 1.0 0.16499465 0.16499465 0.50000000 1.0 0.15839486 0.15839486 0.50000000 1.0 0.15179507 0.15179507 0.50000000 1.0 0.14519529 0.14519529 0.50000000 1.0 0.13859550 0.13859550 0.50000000 1.0 0.13199572 0.13199572 0.50000000 1.0 0.12539593 0.12539593 0.50000000 1.0 0.11879615 0.11879615 0.50000000 1.0 0.11219636 0.11219636 0.50000000 1.0 0.10559657 0.10559657 0.50000000 1.0 0.09899679 0.09899679 0.50000000 1.0 0.09239700 0.09239700 0.50000000 1.0 0.08579722 0.08579722 0.50000000 1.0 0.07919743 0.07919743 0.50000000 1.0 0.07259764 0.07259764 0.50000000 1.0 0.06599786 0.06599786 0.50000000 1.0 0.05939807 0.05939807 0.50000000 1.0 0.05279829 0.05279829 0.50000000 1.0 0.04619850 0.04619850 0.50000000 1.0 0.03959872 0.03959872 0.50000000 1.0 0.03299893 0.03299893 0.50000000 1.0 0.02639914 0.02639914 0.50000000 1.0 0.01979936 0.01979936 0.50000000 1.0 0.01319957 0.01319957 0.50000000 1.0 0.00659979 0.00659979 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.44642857 1.0 -0.00000000 0.00000000 0.42857143 1.0 0.00000000 -0.00000000 0.41071429 1.0 -0.00000000 0.00000000 0.39285714 1.0 -0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.33928571 1.0 -0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.26785714 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23214286 1.0 -0.00000000 0.00000000 0.21428571 1.0 -0.00000000 0.00000000 0.19642857 1.0 -0.00000000 0.00000000 0.17857143 1.0 0.00000000 -0.00000000 0.16071429 1.0 0.00000000 -0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.10714286 1.0 -0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.05357143 1.0 -0.00000000 0.00000000 0.03571429 1.0 0.00000000 -0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49344546 0.50655454 0.00000000 1.0 -0.48689093 0.51310907 0.00000000 1.0 -0.48033639 0.51966361 0.00000000 1.0 -0.47378185 0.52621815 0.00000000 1.0 -0.46722732 0.53277268 0.00000000 1.0 -0.46067278 0.53932722 0.00000000 1.0 -0.45411824 0.54588176 0.00000000 1.0 -0.44756371 0.55243629 0.00000000 1.0 -0.44100917 0.55899083 0.00000000 1.0 -0.43445463 0.56554537 0.00000000 1.0 -0.42790010 0.57209990 0.00000000 1.0 -0.42134556 0.57865444 0.00000000 1.0 -0.41479102 0.58520898 0.00000000 1.0 -0.40823649 0.59176351 0.00000000 1.0 -0.40168195 0.59831805 0.00000000 1.0 -0.39512741 0.60487259 0.00000000 1.0 -0.38857288 0.61142712 0.00000000 1.0 -0.38201834 0.61798166 0.00000000 1.0 -0.37546381 0.62453619 0.00000000 1.0 -0.36890927 0.63109073 0.00000000 1.0 -0.36235473 0.63764527 0.00000000 1.0 -0.35580020 0.64419980 0.00000000 1.0 -0.34924566 0.65075434 0.00000000 1.0 -0.34269112 0.65730888 0.00000000 1.0 -0.33613659 0.66386341 0.00000000 1.0 -0.32958205 0.67041795 0.00000000 1.0 -0.32302751 0.67697249 0.00000000 1.0 -0.31647298 0.68352702 0.00000000 1.0 -0.30991844 0.69008156 0.00000000 1.0 -0.30336390 0.69663610 0.00000000 1.0 -0.29680937 0.70319063 0.00000000 1.0 -0.29025483 0.70974517 0.00000000 1.0 -0.28370029 0.71629971 0.00000000 1.0 -0.27714576 0.72285424 0.00000000 1.0 -0.27059122 0.72940878 0.00000000 1.0 -0.27059122 0.72940878 0.00000000 1.0 -0.27059122 0.72940878 0.01785714 1.0 -0.27059122 0.72940878 0.03571429 1.0 -0.27059122 0.72940878 0.05357143 1.0 -0.27059122 0.72940878 0.07142857 1.0 -0.27059122 0.72940878 0.08928571 1.0 -0.27059122 0.72940878 0.10714286 1.0 -0.27059122 0.72940878 0.12500000 1.0 -0.27059122 0.72940878 0.14285714 1.0 -0.27059122 0.72940878 0.16071429 1.0 -0.27059122 0.72940878 0.17857143 1.0 -0.27059122 0.72940878 0.19642857 1.0 -0.27059122 0.72940878 0.21428571 1.0 -0.27059122 0.72940878 0.23214286 1.0 -0.27059122 0.72940878 0.25000000 1.0 -0.27059122 0.72940878 0.26785714 1.0 -0.27059122 0.72940878 0.28571429 1.0 -0.27059122 0.72940878 0.30357143 1.0 -0.27059122 0.72940878 0.32142857 1.0 -0.27059122 0.72940878 0.33928571 1.0 -0.27059122 0.72940878 0.35714286 1.0 -0.27059122 0.72940878 0.37500000 1.0 -0.27059122 0.72940878 0.39285714 1.0 -0.27059122 0.72940878 0.41071429 1.0 -0.27059122 0.72940878 0.42857143 1.0 -0.27059122 0.72940878 0.44642857 1.0 -0.27059122 0.72940878 0.46428571 1.0 -0.27059122 0.72940878 0.48214286 1.0 -0.27059122 0.72940878 0.50000000 1.0 -0.27059122 0.72940878 0.50000000 1.0 -0.27714576 0.72285424 0.50000000 1.0 -0.28370029 0.71629971 0.50000000 1.0 -0.29025483 0.70974517 0.50000000 1.0 -0.29680937 0.70319063 0.50000000 1.0 -0.30336390 0.69663610 0.50000000 1.0 -0.30991844 0.69008156 0.50000000 1.0 -0.31647298 0.68352702 0.50000000 1.0 -0.32302751 0.67697249 0.50000000 1.0 -0.32958205 0.67041795 0.50000000 1.0 -0.33613659 0.66386341 0.50000000 1.0 -0.34269112 0.65730888 0.50000000 1.0 -0.34924566 0.65075434 0.50000000 1.0 -0.35580020 0.64419980 0.50000000 1.0 -0.36235473 0.63764527 0.50000000 1.0 -0.36890927 0.63109073 0.50000000 1.0 -0.37546381 0.62453619 0.50000000 1.0 -0.38201834 0.61798166 0.50000000 1.0 -0.38857288 0.61142712 0.50000000 1.0 -0.39512741 0.60487259 0.50000000 1.0 -0.40168195 0.59831805 0.50000000 1.0 -0.40823649 0.59176351 0.50000000 1.0 -0.41479102 0.58520898 0.50000000 1.0 -0.42134556 0.57865444 0.50000000 1.0 -0.42790010 0.57209990 0.50000000 1.0 -0.43445463 0.56554537 0.50000000 1.0 -0.44100917 0.55899083 0.50000000 1.0 -0.44756371 0.55243629 0.50000000 1.0 -0.45411824 0.54588176 0.50000000 1.0 -0.46067278 0.53932722 0.50000000 1.0 -0.46722732 0.53277268 0.50000000 1.0 -0.47378185 0.52621815 0.50000000 1.0 -0.48033639 0.51966361 0.50000000 1.0 -0.48689093 0.51310907 0.50000000 1.0 -0.49344546 0.50655454 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48214286 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.44642857 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.41071429 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.33928571 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.30357143 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.26785714 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23214286 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.19642857 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.16071429 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.08928571 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.05357143 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.01785714 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0