! Pwscf input file created with pymatgen.py ! Compound: BaMgF4 &control calculation = 'bands' prefix = 'BaMgF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7734764560012923 celldm(2) = 1.0000000000000002 celldm(3) = 0.7779260662228408 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8450096640931437 nat = 12 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00645241 0.00645241 0.00000000 1.0 0.01290482 0.01290482 0.00000000 1.0 0.01935724 0.01935724 0.00000000 1.0 0.02580965 0.02580965 0.00000000 1.0 0.03226206 0.03226206 0.00000000 1.0 0.03871447 0.03871447 0.00000000 1.0 0.04516688 0.04516688 0.00000000 1.0 0.05161929 0.05161929 0.00000000 1.0 0.05807171 0.05807171 0.00000000 1.0 0.06452412 0.06452412 0.00000000 1.0 0.07097653 0.07097653 0.00000000 1.0 0.07742894 0.07742894 0.00000000 1.0 0.08388135 0.08388135 0.00000000 1.0 0.09033376 0.09033376 0.00000000 1.0 0.09678618 0.09678618 0.00000000 1.0 0.10323859 0.10323859 0.00000000 1.0 0.10969100 0.10969100 0.00000000 1.0 0.11614341 0.11614341 0.00000000 1.0 0.12259582 0.12259582 0.00000000 1.0 0.12904823 0.12904823 0.00000000 1.0 0.13550065 0.13550065 0.00000000 1.0 0.14195306 0.14195306 0.00000000 1.0 0.14840547 0.14840547 0.00000000 1.0 0.15485788 0.15485788 0.00000000 1.0 0.16131029 0.16131029 0.00000000 1.0 0.16776270 0.16776270 0.00000000 1.0 0.17421512 0.17421512 0.00000000 1.0 0.18066753 0.18066753 0.00000000 1.0 0.18711994 0.18711994 0.00000000 1.0 0.19357235 0.19357235 0.00000000 1.0 0.20002476 0.20002476 0.00000000 1.0 0.20647717 0.20647717 0.00000000 1.0 0.21292959 0.21292959 0.00000000 1.0 0.21938200 0.21938200 0.00000000 1.0 0.22583441 0.22583441 0.00000000 1.0 0.23228682 0.23228682 0.00000000 1.0 0.23873923 0.23873923 0.00000000 1.0 0.24519164 0.24519164 0.00000000 1.0 0.25164406 0.25164406 0.00000000 1.0 0.25809647 0.25809647 0.00000000 1.0 0.26454888 0.26454888 0.00000000 1.0 0.27100129 0.27100129 0.00000000 1.0 0.27100129 0.27100129 0.00000000 1.0 0.24841785 0.29008452 0.00000000 1.0 0.22583441 0.30916774 0.00000000 1.0 0.20325097 0.32825097 0.00000000 1.0 0.18066753 0.34733419 0.00000000 1.0 0.15808409 0.36641742 0.00000000 1.0 0.13550065 0.38550065 0.00000000 1.0 0.11291720 0.40458387 0.00000000 1.0 0.09033376 0.42366710 0.00000000 1.0 0.06775032 0.44275032 0.00000000 1.0 0.04516688 0.46183355 0.00000000 1.0 0.02258344 0.48091677 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 0.02258344 0.48091677 0.50000000 1.0 0.04516688 0.46183355 0.50000000 1.0 0.06775032 0.44275032 0.50000000 1.0 0.09033376 0.42366710 0.50000000 1.0 0.11291720 0.40458387 0.50000000 1.0 0.13550065 0.38550065 0.50000000 1.0 0.15808409 0.36641742 0.50000000 1.0 0.18066753 0.34733419 0.50000000 1.0 0.20325097 0.32825097 0.50000000 1.0 0.22583441 0.30916774 0.50000000 1.0 0.24841785 0.29008452 0.50000000 1.0 0.27100129 0.27100129 0.50000000 1.0 0.27100129 0.27100129 0.50000000 1.0 0.26454888 0.26454888 0.50000000 1.0 0.25809647 0.25809647 0.50000000 1.0 0.25164406 0.25164406 0.50000000 1.0 0.24519164 0.24519164 0.50000000 1.0 0.23873923 0.23873923 0.50000000 1.0 0.23228682 0.23228682 0.50000000 1.0 0.22583441 0.22583441 0.50000000 1.0 0.21938200 0.21938200 0.50000000 1.0 0.21292959 0.21292959 0.50000000 1.0 0.20647717 0.20647717 0.50000000 1.0 0.20002476 0.20002476 0.50000000 1.0 0.19357235 0.19357235 0.50000000 1.0 0.18711994 0.18711994 0.50000000 1.0 0.18066753 0.18066753 0.50000000 1.0 0.17421512 0.17421512 0.50000000 1.0 0.16776270 0.16776270 0.50000000 1.0 0.16131029 0.16131029 0.50000000 1.0 0.15485788 0.15485788 0.50000000 1.0 0.14840547 0.14840547 0.50000000 1.0 0.14195306 0.14195306 0.50000000 1.0 0.13550065 0.13550065 0.50000000 1.0 0.12904823 0.12904823 0.50000000 1.0 0.12259582 0.12259582 0.50000000 1.0 0.11614341 0.11614341 0.50000000 1.0 0.10969100 0.10969100 0.50000000 1.0 0.10323859 0.10323859 0.50000000 1.0 0.09678618 0.09678618 0.50000000 1.0 0.09033376 0.09033376 0.50000000 1.0 0.08388135 0.08388135 0.50000000 1.0 0.07742894 0.07742894 0.50000000 1.0 0.07097653 0.07097653 0.50000000 1.0 0.06452412 0.06452412 0.50000000 1.0 0.05807171 0.05807171 0.50000000 1.0 0.05161929 0.05161929 0.50000000 1.0 0.04516688 0.04516688 0.50000000 1.0 0.03871447 0.03871447 0.50000000 1.0 0.03226206 0.03226206 0.50000000 1.0 0.02580965 0.02580965 0.50000000 1.0 0.01935724 0.01935724 0.50000000 1.0 0.01290482 0.01290482 0.50000000 1.0 0.00645241 0.00645241 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 -0.02173913 0.02173913 0.00000000 1.0 -0.04347826 0.04347826 0.00000000 1.0 -0.06521739 0.06521739 0.00000000 1.0 -0.08695652 0.08695652 0.00000000 1.0 -0.10869565 0.10869565 0.00000000 1.0 -0.13043478 0.13043478 0.00000000 1.0 -0.15217391 0.15217391 0.00000000 1.0 -0.17391304 0.17391304 0.00000000 1.0 -0.19565217 0.19565217 0.00000000 1.0 -0.21739130 0.21739130 0.00000000 1.0 -0.23913043 0.23913043 0.00000000 1.0 -0.26086957 0.26086957 0.00000000 1.0 -0.28260870 0.28260870 0.00000000 1.0 -0.30434783 0.30434783 0.00000000 1.0 -0.32608696 0.32608696 0.00000000 1.0 -0.34782609 0.34782609 0.00000000 1.0 -0.36956522 0.36956522 0.00000000 1.0 -0.39130435 0.39130435 0.00000000 1.0 -0.41304348 0.41304348 0.00000000 1.0 -0.43478261 0.43478261 0.00000000 1.0 -0.45652174 0.45652174 0.00000000 1.0 -0.47826087 0.47826087 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49363892 0.50636108 0.00000000 1.0 -0.48727785 0.51272215 0.00000000 1.0 -0.48091677 0.51908323 0.00000000 1.0 -0.47455570 0.52544430 0.00000000 1.0 -0.46819462 0.53180538 0.00000000 1.0 -0.46183355 0.53816645 0.00000000 1.0 -0.45547247 0.54452753 0.00000000 1.0 -0.44911140 0.55088860 0.00000000 1.0 -0.44275032 0.55724968 0.00000000 1.0 -0.43638925 0.56361075 0.00000000 1.0 -0.43002817 0.56997183 0.00000000 1.0 -0.42366710 0.57633290 0.00000000 1.0 -0.41730602 0.58269398 0.00000000 1.0 -0.41094495 0.58905505 0.00000000 1.0 -0.40458387 0.59541613 0.00000000 1.0 -0.39822280 0.60177720 0.00000000 1.0 -0.39186172 0.60813828 0.00000000 1.0 -0.38550065 0.61449935 0.00000000 1.0 -0.37913957 0.62086043 0.00000000 1.0 -0.37277849 0.62722151 0.00000000 1.0 -0.36641742 0.63358258 0.00000000 1.0 -0.36005634 0.63994366 0.00000000 1.0 -0.35369527 0.64630473 0.00000000 1.0 -0.34733419 0.65266581 0.00000000 1.0 -0.34097312 0.65902688 0.00000000 1.0 -0.33461204 0.66538796 0.00000000 1.0 -0.32825097 0.67174903 0.00000000 1.0 -0.32188989 0.67811011 0.00000000 1.0 -0.31552882 0.68447118 0.00000000 1.0 -0.30916774 0.69083226 0.00000000 1.0 -0.30280667 0.69719333 0.00000000 1.0 -0.29644559 0.70355441 0.00000000 1.0 -0.29008452 0.70991548 0.00000000 1.0 -0.28372344 0.71627656 0.00000000 1.0 -0.27736237 0.72263763 0.00000000 1.0 -0.27100129 0.72899871 0.00000000 1.0 -0.27100129 0.72899871 0.00000000 1.0 -0.27100129 0.72899871 0.01785714 1.0 -0.27100129 0.72899871 0.03571429 1.0 -0.27100129 0.72899871 0.05357143 1.0 -0.27100129 0.72899871 0.07142857 1.0 -0.27100129 0.72899871 0.08928571 1.0 -0.27100129 0.72899871 0.10714286 1.0 -0.27100129 0.72899871 0.12500000 1.0 -0.27100129 0.72899871 0.14285714 1.0 -0.27100129 0.72899871 0.16071429 1.0 -0.27100129 0.72899871 0.17857143 1.0 -0.27100129 0.72899871 0.19642857 1.0 -0.27100129 0.72899871 0.21428571 1.0 -0.27100129 0.72899871 0.23214286 1.0 -0.27100129 0.72899871 0.25000000 1.0 -0.27100129 0.72899871 0.26785714 1.0 -0.27100129 0.72899871 0.28571429 1.0 -0.27100129 0.72899871 0.30357143 1.0 -0.27100129 0.72899871 0.32142857 1.0 -0.27100129 0.72899871 0.33928571 1.0 -0.27100129 0.72899871 0.35714286 1.0 -0.27100129 0.72899871 0.37500000 1.0 -0.27100129 0.72899871 0.39285714 1.0 -0.27100129 0.72899871 0.41071429 1.0 -0.27100129 0.72899871 0.42857143 1.0 -0.27100129 0.72899871 0.44642857 1.0 -0.27100129 0.72899871 0.46428571 1.0 -0.27100129 0.72899871 0.48214286 1.0 -0.27100129 0.72899871 0.50000000 1.0 -0.27100129 0.72899871 0.50000000 1.0 -0.27736237 0.72263763 0.50000000 1.0 -0.28372344 0.71627656 0.50000000 1.0 -0.29008452 0.70991548 0.50000000 1.0 -0.29644559 0.70355441 0.50000000 1.0 -0.30280667 0.69719333 0.50000000 1.0 -0.30916774 0.69083226 0.50000000 1.0 -0.31552882 0.68447118 0.50000000 1.0 -0.32188989 0.67811011 0.50000000 1.0 -0.32825097 0.67174903 0.50000000 1.0 -0.33461204 0.66538796 0.50000000 1.0 -0.34097312 0.65902688 0.50000000 1.0 -0.34733419 0.65266581 0.50000000 1.0 -0.35369527 0.64630473 0.50000000 1.0 -0.36005634 0.63994366 0.50000000 1.0 -0.36641742 0.63358258 0.50000000 1.0 -0.37277849 0.62722151 0.50000000 1.0 -0.37913957 0.62086043 0.50000000 1.0 -0.38550065 0.61449935 0.50000000 1.0 -0.39186172 0.60813828 0.50000000 1.0 -0.39822280 0.60177720 0.50000000 1.0 -0.40458387 0.59541613 0.50000000 1.0 -0.41094495 0.58905505 0.50000000 1.0 -0.41730602 0.58269398 0.50000000 1.0 -0.42366710 0.57633290 0.50000000 1.0 -0.43002817 0.56997183 0.50000000 1.0 -0.43638925 0.56361075 0.50000000 1.0 -0.44275032 0.55724968 0.50000000 1.0 -0.44911140 0.55088860 0.50000000 1.0 -0.45547247 0.54452753 0.50000000 1.0 -0.46183355 0.53816645 0.50000000 1.0 -0.46819462 0.53180538 0.50000000 1.0 -0.47455570 0.52544430 0.50000000 1.0 -0.48091677 0.51908323 0.50000000 1.0 -0.48727785 0.51272215 0.50000000 1.0 -0.49363892 0.50636108 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 -0.02173913 0.02173913 0.50000000 1.0 -0.04347826 0.04347826 0.50000000 1.0 -0.06521739 0.06521739 0.50000000 1.0 -0.08695652 0.08695652 0.50000000 1.0 -0.10869565 0.10869565 0.50000000 1.0 -0.13043478 0.13043478 0.50000000 1.0 -0.15217391 0.15217391 0.50000000 1.0 -0.17391304 0.17391304 0.50000000 1.0 -0.19565217 0.19565217 0.50000000 1.0 -0.21739130 0.21739130 0.50000000 1.0 -0.23913043 0.23913043 0.50000000 1.0 -0.26086957 0.26086957 0.50000000 1.0 -0.28260870 0.28260870 0.50000000 1.0 -0.30434783 0.30434783 0.50000000 1.0 -0.32608696 0.32608696 0.50000000 1.0 -0.34782609 0.34782609 0.50000000 1.0 -0.36956522 0.36956522 0.50000000 1.0 -0.39130435 0.39130435 0.50000000 1.0 -0.41304348 0.41304348 0.50000000 1.0 -0.43478261 0.43478261 0.50000000 1.0 -0.45652174 0.45652174 0.50000000 1.0 -0.47826087 0.47826087 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0