! Pwscf input file created with ciftopw.py ! Compound: CaNiN &control calculation = 'bands' prefix = 'CaNiN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.7669197940101000 celldm(2) = 1.0000000000000000 celldm(3) = 1.9574967187020020 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01136364 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.03409091 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.05681818 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.07954545 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.10227273 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.14772727 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.17045455 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.19318182 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.21590909 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.23863636 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26136364 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.28409091 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.30681818 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.32954545 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.35227273 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.39772727 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.42045455 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.44318182 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.46590909 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.48863636 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01136364 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.03409091 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.05681818 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.07954545 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.10227273 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.14772727 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.17045455 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.19318182 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.21590909 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.23863636 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.26136364 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.28409091 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.30681818 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.32954545 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.35227273 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.39772727 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.42045455 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.44318182 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.46590909 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.48863636 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49206349 0.49206349 0.00000000 1.0 0.48412698 0.48412698 0.00000000 1.0 0.47619048 0.47619048 0.00000000 1.0 0.46825397 0.46825397 0.00000000 1.0 0.46031746 0.46031746 0.00000000 1.0 0.45238095 0.45238095 0.00000000 1.0 0.44444444 0.44444444 0.00000000 1.0 0.43650794 0.43650794 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.42063492 0.42063492 0.00000000 1.0 0.41269841 0.41269841 0.00000000 1.0 0.40476190 0.40476190 0.00000000 1.0 0.39682540 0.39682540 0.00000000 1.0 0.38888889 0.38888889 0.00000000 1.0 0.38095238 0.38095238 0.00000000 1.0 0.37301587 0.37301587 0.00000000 1.0 0.36507937 0.36507937 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.34920635 0.34920635 0.00000000 1.0 0.34126984 0.34126984 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.32539683 0.32539683 0.00000000 1.0 0.31746032 0.31746032 0.00000000 1.0 0.30952381 0.30952381 0.00000000 1.0 0.30158730 0.30158730 0.00000000 1.0 0.29365079 0.29365079 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.27777778 0.27777778 0.00000000 1.0 0.26984127 0.26984127 0.00000000 1.0 0.26190476 0.26190476 0.00000000 1.0 0.25396825 0.25396825 0.00000000 1.0 0.24603175 0.24603175 0.00000000 1.0 0.23809524 0.23809524 0.00000000 1.0 0.23015873 0.23015873 0.00000000 1.0 0.22222222 0.22222222 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.20634921 0.20634921 0.00000000 1.0 0.19841270 0.19841270 0.00000000 1.0 0.19047619 0.19047619 0.00000000 1.0 0.18253968 0.18253968 0.00000000 1.0 0.17460317 0.17460317 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.15873016 0.15873016 0.00000000 1.0 0.15079365 0.15079365 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.13492063 0.13492063 0.00000000 1.0 0.12698413 0.12698413 0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.10317460 0.10317460 0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.08730159 0.08730159 0.00000000 1.0 0.07936508 0.07936508 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.06349206 0.06349206 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.03968254 0.03968254 0.00000000 1.0 0.03174603 0.03174603 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.01587302 0.01587302 0.00000000 1.0 0.00793651 0.00793651 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 -0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 -0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01136364 0.50000000 1.0 0.00000000 0.02272727 0.50000000 1.0 0.00000000 0.03409091 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.05681818 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.07954545 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.10227273 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.14772727 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.17045455 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.19318182 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.21590909 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.23863636 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.26136364 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.28409091 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.30681818 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.32954545 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.35227273 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.39772727 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.42045455 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.44318182 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.46590909 0.50000000 1.0 0.00000000 0.47727273 0.50000000 1.0 0.00000000 0.48863636 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01136364 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.03409091 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.05681818 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.07954545 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.10227273 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.14772727 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.17045455 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.19318182 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.21590909 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.23863636 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26136364 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.28409091 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.30681818 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.32954545 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.35227273 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.39772727 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.42045455 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.44318182 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.46590909 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.48863636 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49206349 0.49206349 0.50000000 1.0 0.48412698 0.48412698 0.50000000 1.0 0.47619048 0.47619048 0.50000000 1.0 0.46825397 0.46825397 0.50000000 1.0 0.46031746 0.46031746 0.50000000 1.0 0.45238095 0.45238095 0.50000000 1.0 0.44444444 0.44444444 0.50000000 1.0 0.43650794 0.43650794 0.50000000 1.0 0.42857143 0.42857143 0.50000000 1.0 0.42063492 0.42063492 0.50000000 1.0 0.41269841 0.41269841 0.50000000 1.0 0.40476190 0.40476190 0.50000000 1.0 0.39682540 0.39682540 0.50000000 1.0 0.38888889 0.38888889 0.50000000 1.0 0.38095238 0.38095238 0.50000000 1.0 0.37301587 0.37301587 0.50000000 1.0 0.36507937 0.36507937 0.50000000 1.0 0.35714286 0.35714286 0.50000000 1.0 0.34920635 0.34920635 0.50000000 1.0 0.34126984 0.34126984 0.50000000 1.0 0.33333333 0.33333333 0.50000000 1.0 0.32539683 0.32539683 0.50000000 1.0 0.31746032 0.31746032 0.50000000 1.0 0.30952381 0.30952381 0.50000000 1.0 0.30158730 0.30158730 0.50000000 1.0 0.29365079 0.29365079 0.50000000 1.0 0.28571429 0.28571429 0.50000000 1.0 0.27777778 0.27777778 0.50000000 1.0 0.26984127 0.26984127 0.50000000 1.0 0.26190476 0.26190476 0.50000000 1.0 0.25396825 0.25396825 0.50000000 1.0 0.24603175 0.24603175 0.50000000 1.0 0.23809524 0.23809524 0.50000000 1.0 0.23015873 0.23015873 0.50000000 1.0 0.22222222 0.22222222 0.50000000 1.0 0.21428571 0.21428571 0.50000000 1.0 0.20634921 0.20634921 0.50000000 1.0 0.19841270 0.19841270 0.50000000 1.0 0.19047619 0.19047619 0.50000000 1.0 0.18253968 0.18253968 0.50000000 1.0 0.17460317 0.17460317 0.50000000 1.0 0.16666667 0.16666667 0.50000000 1.0 0.15873016 0.15873016 0.50000000 1.0 0.15079365 0.15079365 0.50000000 1.0 0.14285714 0.14285714 0.50000000 1.0 0.13492063 0.13492063 0.50000000 1.0 0.12698413 0.12698413 0.50000000 1.0 0.11904762 0.11904762 0.50000000 1.0 0.11111111 0.11111111 0.50000000 1.0 0.10317460 0.10317460 0.50000000 1.0 0.09523810 0.09523810 0.50000000 1.0 0.08730159 0.08730159 0.50000000 1.0 0.07936508 0.07936508 0.50000000 1.0 0.07142857 0.07142857 0.50000000 1.0 0.06349206 0.06349206 0.50000000 1.0 0.05555556 0.05555556 0.50000000 1.0 0.04761905 0.04761905 0.50000000 1.0 0.03968254 0.03968254 0.50000000 1.0 0.03174603 0.03174603 0.50000000 1.0 0.02380952 0.02380952 0.50000000 1.0 0.01587302 0.01587302 0.50000000 1.0 0.00793651 0.00793651 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02173913 1.0 0.00000000 0.50000000 0.04347826 1.0 0.00000000 0.50000000 0.06521739 1.0 0.00000000 0.50000000 0.08695652 1.0 0.00000000 0.50000000 0.10869565 1.0 0.00000000 0.50000000 0.13043478 1.0 0.00000000 0.50000000 0.15217391 1.0 0.00000000 0.50000000 0.17391304 1.0 0.00000000 0.50000000 0.19565217 1.0 0.00000000 0.50000000 0.21739130 1.0 0.00000000 0.50000000 0.23913043 1.0 0.00000000 0.50000000 0.26086957 1.0 0.00000000 0.50000000 0.28260870 1.0 0.00000000 0.50000000 0.30434783 1.0 0.00000000 0.50000000 0.32608696 1.0 0.00000000 0.50000000 0.34782609 1.0 0.00000000 0.50000000 0.36956522 1.0 0.00000000 0.50000000 0.39130435 1.0 0.00000000 0.50000000 0.41304348 1.0 0.00000000 0.50000000 0.43478261 1.0 0.00000000 0.50000000 0.45652174 1.0 0.00000000 0.50000000 0.47826087 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02173913 1.0 0.50000000 0.50000000 0.04347826 1.0 0.50000000 0.50000000 0.06521739 1.0 0.50000000 0.50000000 0.08695652 1.0 0.50000000 0.50000000 0.10869565 1.0 0.50000000 0.50000000 0.13043478 1.0 0.50000000 0.50000000 0.15217391 1.0 0.50000000 0.50000000 0.17391304 1.0 0.50000000 0.50000000 0.19565217 1.0 0.50000000 0.50000000 0.21739130 1.0 0.50000000 0.50000000 0.23913043 1.0 0.50000000 0.50000000 0.26086957 1.0 0.50000000 0.50000000 0.28260870 1.0 0.50000000 0.50000000 0.30434783 1.0 0.50000000 0.50000000 0.32608696 1.0 0.50000000 0.50000000 0.34782609 1.0 0.50000000 0.50000000 0.36956522 1.0 0.50000000 0.50000000 0.39130435 1.0 0.50000000 0.50000000 0.41304348 1.0 0.50000000 0.50000000 0.43478261 1.0 0.50000000 0.50000000 0.45652174 1.0 0.50000000 0.50000000 0.47826087 1.0 0.50000000 0.50000000 0.50000000 1.0