! Pwscf input file created with ciftopw.py ! Compound: MgVO3 &control calculation = 'bands' prefix = 'MgVO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7047183266874697 celldm(2) = 1.0000000000000002 celldm(3) = 0.9248514677578255 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5637929194891933 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 646.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00841409 0.00841409 0.00000000 1.0 0.01682818 0.01682818 0.00000000 1.0 0.02524227 0.02524227 0.00000000 1.0 0.03365636 0.03365636 0.00000000 1.0 0.04207045 0.04207045 0.00000000 1.0 0.05048454 0.05048454 0.00000000 1.0 0.05889863 0.05889863 0.00000000 1.0 0.06731272 0.06731272 0.00000000 1.0 0.07572681 0.07572681 0.00000000 1.0 0.08414090 0.08414090 0.00000000 1.0 0.09255499 0.09255499 0.00000000 1.0 0.10096908 0.10096908 0.00000000 1.0 0.10938317 0.10938317 0.00000000 1.0 0.11779726 0.11779726 0.00000000 1.0 0.12621135 0.12621135 0.00000000 1.0 0.13462544 0.13462544 0.00000000 1.0 0.14303953 0.14303953 0.00000000 1.0 0.15145362 0.15145362 0.00000000 1.0 0.15986771 0.15986771 0.00000000 1.0 0.16828180 0.16828180 0.00000000 1.0 0.17669589 0.17669589 0.00000000 1.0 0.18510999 0.18510999 0.00000000 1.0 0.19352408 0.19352408 0.00000000 1.0 0.20193817 0.20193817 0.00000000 1.0 0.21035226 0.21035226 0.00000000 1.0 0.21876635 0.21876635 0.00000000 1.0 0.22718044 0.22718044 0.00000000 1.0 0.23559453 0.23559453 0.00000000 1.0 0.24400862 0.24400862 0.00000000 1.0 0.25242271 0.25242271 0.00000000 1.0 0.26083680 0.26083680 0.00000000 1.0 0.26925089 0.26925089 0.00000000 1.0 0.27766498 0.27766498 0.00000000 1.0 0.28607907 0.28607907 0.00000000 1.0 0.29449316 0.29449316 0.00000000 1.0 0.30290725 0.30290725 0.00000000 1.0 0.31132134 0.31132134 0.00000000 1.0 0.31973543 0.31973543 0.00000000 1.0 0.31973543 0.31973543 0.00000000 1.0 0.30197235 0.32975013 0.00000000 1.0 0.28420927 0.33976483 0.00000000 1.0 0.26644619 0.34977952 0.00000000 1.0 0.24868311 0.35979422 0.00000000 1.0 0.23092003 0.36980892 0.00000000 1.0 0.21315695 0.37982362 0.00000000 1.0 0.19539387 0.38983832 0.00000000 1.0 0.17763079 0.39985302 0.00000000 1.0 0.15986771 0.40986771 0.00000000 1.0 0.14210464 0.41988241 0.00000000 1.0 0.12434156 0.42989711 0.00000000 1.0 0.10657848 0.43991181 0.00000000 1.0 0.08881540 0.44992651 0.00000000 1.0 0.07105232 0.45994121 0.00000000 1.0 0.05328924 0.46995590 0.00000000 1.0 0.03552616 0.47997060 0.00000000 1.0 0.01776308 0.48998530 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01666667 1.0 -0.00000000 0.50000000 0.03333333 1.0 -0.00000000 0.50000000 0.05000000 1.0 -0.00000000 0.50000000 0.06666667 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.11666667 1.0 -0.00000000 0.50000000 0.13333333 1.0 -0.00000000 0.50000000 0.15000000 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18333333 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.21666667 1.0 -0.00000000 0.50000000 0.23333333 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.26666667 1.0 -0.00000000 0.50000000 0.28333333 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.31666667 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.35000000 1.0 -0.00000000 0.50000000 0.36666667 1.0 -0.00000000 0.50000000 0.38333333 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.43333333 1.0 -0.00000000 0.50000000 0.45000000 1.0 -0.00000000 0.50000000 0.46666667 1.0 -0.00000000 0.50000000 0.48333333 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01776308 0.48998530 0.50000000 1.0 0.03552616 0.47997060 0.50000000 1.0 0.05328924 0.46995590 0.50000000 1.0 0.07105232 0.45994121 0.50000000 1.0 0.08881540 0.44992651 0.50000000 1.0 0.10657848 0.43991181 0.50000000 1.0 0.12434156 0.42989711 0.50000000 1.0 0.14210464 0.41988241 0.50000000 1.0 0.15986771 0.40986771 0.50000000 1.0 0.17763079 0.39985302 0.50000000 1.0 0.19539387 0.38983832 0.50000000 1.0 0.21315695 0.37982362 0.50000000 1.0 0.23092003 0.36980892 0.50000000 1.0 0.24868311 0.35979422 0.50000000 1.0 0.26644619 0.34977952 0.50000000 1.0 0.28420927 0.33976483 0.50000000 1.0 0.30197235 0.32975013 0.50000000 1.0 0.31973543 0.31973543 0.50000000 1.0 0.31973543 0.31973543 0.50000000 1.0 0.31132134 0.31132134 0.50000000 1.0 0.30290725 0.30290725 0.50000000 1.0 0.29449316 0.29449316 0.50000000 1.0 0.28607907 0.28607907 0.50000000 1.0 0.27766498 0.27766498 0.50000000 1.0 0.26925089 0.26925089 0.50000000 1.0 0.26083680 0.26083680 0.50000000 1.0 0.25242271 0.25242271 0.50000000 1.0 0.24400862 0.24400862 0.50000000 1.0 0.23559453 0.23559453 0.50000000 1.0 0.22718044 0.22718044 0.50000000 1.0 0.21876635 0.21876635 0.50000000 1.0 0.21035226 0.21035226 0.50000000 1.0 0.20193817 0.20193817 0.50000000 1.0 0.19352408 0.19352408 0.50000000 1.0 0.18510999 0.18510999 0.50000000 1.0 0.17669589 0.17669589 0.50000000 1.0 0.16828180 0.16828180 0.50000000 1.0 0.15986771 0.15986771 0.50000000 1.0 0.15145362 0.15145362 0.50000000 1.0 0.14303953 0.14303953 0.50000000 1.0 0.13462544 0.13462544 0.50000000 1.0 0.12621135 0.12621135 0.50000000 1.0 0.11779726 0.11779726 0.50000000 1.0 0.10938317 0.10938317 0.50000000 1.0 0.10096908 0.10096908 0.50000000 1.0 0.09255499 0.09255499 0.50000000 1.0 0.08414090 0.08414090 0.50000000 1.0 0.07572681 0.07572681 0.50000000 1.0 0.06731272 0.06731272 0.50000000 1.0 0.05889863 0.05889863 0.50000000 1.0 0.05048454 0.05048454 0.50000000 1.0 0.04207045 0.04207045 0.50000000 1.0 0.03365636 0.03365636 0.50000000 1.0 0.02524227 0.02524227 0.50000000 1.0 0.01682818 0.01682818 0.50000000 1.0 0.00841409 0.00841409 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48333333 1.0 -0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 -0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.38333333 1.0 -0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.31666667 1.0 -0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.28333333 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.23333333 1.0 -0.00000000 0.00000000 0.21666667 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.18333333 1.0 0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.13333333 1.0 -0.00000000 0.00000000 0.11666667 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.06666667 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 0.01562500 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04687500 0.04687500 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07812500 0.07812500 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10937500 0.10937500 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14062500 0.14062500 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.17187500 0.17187500 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20312500 0.20312500 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.23437500 0.23437500 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26562500 0.26562500 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29687500 0.29687500 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32812500 0.32812500 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35937500 0.35937500 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39062500 0.39062500 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.42187500 0.42187500 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45312500 0.45312500 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.48437500 0.48437500 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49180616 0.50819384 0.00000000 1.0 -0.48361231 0.51638769 0.00000000 1.0 -0.47541847 0.52458153 0.00000000 1.0 -0.46722462 0.53277538 0.00000000 1.0 -0.45903078 0.54096922 0.00000000 1.0 -0.45083694 0.54916306 0.00000000 1.0 -0.44264309 0.55735691 0.00000000 1.0 -0.43444925 0.56555075 0.00000000 1.0 -0.42625540 0.57374460 0.00000000 1.0 -0.41806156 0.58193844 0.00000000 1.0 -0.40986771 0.59013229 0.00000000 1.0 -0.40167387 0.59832613 0.00000000 1.0 -0.39348003 0.60651997 0.00000000 1.0 -0.38528618 0.61471382 0.00000000 1.0 -0.37709234 0.62290766 0.00000000 1.0 -0.36889849 0.63110151 0.00000000 1.0 -0.36070465 0.63929535 0.00000000 1.0 -0.35251081 0.64748919 0.00000000 1.0 -0.34431696 0.65568304 0.00000000 1.0 -0.33612312 0.66387688 0.00000000 1.0 -0.32792927 0.67207073 0.00000000 1.0 -0.31973543 0.68026457 0.00000000 1.0 -0.31973543 0.68026457 0.00000000 1.0 -0.31973543 0.68026457 0.01666667 1.0 -0.31973543 0.68026457 0.03333333 1.0 -0.31973543 0.68026457 0.05000000 1.0 -0.31973543 0.68026457 0.06666667 1.0 -0.31973543 0.68026457 0.08333333 1.0 -0.31973543 0.68026457 0.10000000 1.0 -0.31973543 0.68026457 0.11666667 1.0 -0.31973543 0.68026457 0.13333333 1.0 -0.31973543 0.68026457 0.15000000 1.0 -0.31973543 0.68026457 0.16666667 1.0 -0.31973543 0.68026457 0.18333333 1.0 -0.31973543 0.68026457 0.20000000 1.0 -0.31973543 0.68026457 0.21666667 1.0 -0.31973543 0.68026457 0.23333333 1.0 -0.31973543 0.68026457 0.25000000 1.0 -0.31973543 0.68026457 0.26666667 1.0 -0.31973543 0.68026457 0.28333333 1.0 -0.31973543 0.68026457 0.30000000 1.0 -0.31973543 0.68026457 0.31666667 1.0 -0.31973543 0.68026457 0.33333333 1.0 -0.31973543 0.68026457 0.35000000 1.0 -0.31973543 0.68026457 0.36666667 1.0 -0.31973543 0.68026457 0.38333333 1.0 -0.31973543 0.68026457 0.40000000 1.0 -0.31973543 0.68026457 0.41666667 1.0 -0.31973543 0.68026457 0.43333333 1.0 -0.31973543 0.68026457 0.45000000 1.0 -0.31973543 0.68026457 0.46666667 1.0 -0.31973543 0.68026457 0.48333333 1.0 -0.31973543 0.68026457 0.50000000 1.0 -0.31973543 0.68026457 0.50000000 1.0 -0.32792927 0.67207073 0.50000000 1.0 -0.33612312 0.66387688 0.50000000 1.0 -0.34431696 0.65568304 0.50000000 1.0 -0.35251081 0.64748919 0.50000000 1.0 -0.36070465 0.63929535 0.50000000 1.0 -0.36889849 0.63110151 0.50000000 1.0 -0.37709234 0.62290766 0.50000000 1.0 -0.38528618 0.61471382 0.50000000 1.0 -0.39348003 0.60651997 0.50000000 1.0 -0.40167387 0.59832613 0.50000000 1.0 -0.40986771 0.59013229 0.50000000 1.0 -0.41806156 0.58193844 0.50000000 1.0 -0.42625540 0.57374460 0.50000000 1.0 -0.43444925 0.56555075 0.50000000 1.0 -0.44264309 0.55735691 0.50000000 1.0 -0.45083694 0.54916306 0.50000000 1.0 -0.45903078 0.54096922 0.50000000 1.0 -0.46722462 0.53277538 0.50000000 1.0 -0.47541847 0.52458153 0.50000000 1.0 -0.48361231 0.51638769 0.50000000 1.0 -0.49180616 0.50819384 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48333333 1.0 -0.50000000 0.50000000 0.46666667 1.0 -0.50000000 0.50000000 0.45000000 1.0 -0.50000000 0.50000000 0.43333333 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38333333 1.0 -0.50000000 0.50000000 0.36666667 1.0 -0.50000000 0.50000000 0.35000000 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31666667 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28333333 1.0 -0.50000000 0.50000000 0.26666667 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23333333 1.0 -0.50000000 0.50000000 0.21666667 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18333333 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15000000 1.0 -0.50000000 0.50000000 0.13333333 1.0 -0.50000000 0.50000000 0.11666667 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06666667 1.0 -0.50000000 0.50000000 0.05000000 1.0 -0.50000000 0.50000000 0.03333333 1.0 -0.50000000 0.50000000 0.01666667 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01562500 0.01562500 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04687500 0.04687500 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07812500 0.07812500 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10937500 0.10937500 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14062500 0.14062500 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.17187500 0.17187500 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20312500 0.20312500 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.23437500 0.23437500 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26562500 0.26562500 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29687500 0.29687500 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32812500 0.32812500 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35937500 0.35937500 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39062500 0.39062500 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.42187500 0.42187500 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45312500 0.45312500 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.48437500 0.48437500 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0