! Pwscf input file created with ciftopw.py ! Compound: MgWO4 &control calculation = 'bands' prefix = 'MgWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6591884135533999 celldm(2) = 0.8261532461085700 celldm(3) = 0.8704747721873560 celldm(4) = 0.0111698749294222 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-spn-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 293 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.10937500 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14062500 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.17187500 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20312500 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.23437500 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26562500 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.29687500 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32812500 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.35937500 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39062500 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.42187500 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45312500 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.48437500 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01455180 0.50017126 1.0 0.00000000 0.02910360 0.50034252 1.0 0.00000000 0.04365540 0.50051379 1.0 0.00000000 0.05820719 0.50068505 1.0 0.00000000 0.07275899 0.50085631 1.0 0.00000000 0.08731079 0.50102757 1.0 0.00000000 0.10186259 0.50119883 1.0 0.00000000 0.11641439 0.50137009 1.0 0.00000000 0.13096619 0.50154136 1.0 0.00000000 0.14551799 0.50171262 1.0 0.00000000 0.16006979 0.50188388 1.0 0.00000000 0.17462158 0.50205514 1.0 0.00000000 0.18917338 0.50222640 1.0 0.00000000 0.20372518 0.50239767 1.0 0.00000000 0.21827698 0.50256893 1.0 0.00000000 0.23282878 0.50274019 1.0 0.00000000 0.24738058 0.50291145 1.0 0.00000000 0.26193238 0.50308271 1.0 0.00000000 0.27648418 0.50325397 1.0 0.00000000 0.29103597 0.50342524 1.0 0.00000000 0.30558777 0.50359650 1.0 0.00000000 0.32013957 0.50376776 1.0 0.00000000 0.33469137 0.50393902 1.0 0.00000000 0.34924317 0.50411028 1.0 0.00000000 0.36379497 0.50428155 1.0 0.00000000 0.37834677 0.50445281 1.0 0.00000000 0.39289857 0.50462407 1.0 0.00000000 0.40745036 0.50479533 1.0 0.00000000 0.42200216 0.50496659 1.0 0.00000000 0.43655396 0.50513785 1.0 0.00000000 0.45110576 0.50530912 1.0 0.00000000 0.46565756 0.50548038 1.0 0.00000000 0.48020936 0.50565164 1.0 0.00000000 0.49476116 0.50582290 1.0 0.00000000 0.49476116 0.50582290 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01785714 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.05357143 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08928571 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16071429 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19642857 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23214286 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26785714 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30357143 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33928571 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.41071429 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44642857 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.48214286 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50523884 0.49417710 1.0 0.50000000 0.50523884 0.49417710 1.0 0.50000000 0.50507513 0.47873406 1.0 0.50000000 0.50491141 0.46329103 1.0 0.50000000 0.50474770 0.44784800 1.0 0.50000000 0.50458399 0.43240496 1.0 0.50000000 0.50442027 0.41696193 1.0 0.50000000 0.50425656 0.40151889 1.0 0.50000000 0.50409285 0.38607586 1.0 0.50000000 0.50392913 0.37063282 1.0 0.50000000 0.50376542 0.35518979 1.0 0.50000000 0.50360170 0.33974675 1.0 0.50000000 0.50343799 0.32430372 1.0 0.50000000 0.50327428 0.30886069 1.0 0.50000000 0.50311056 0.29341765 1.0 0.50000000 0.50294685 0.27797462 1.0 0.50000000 0.50278314 0.26253158 1.0 0.50000000 0.50261942 0.24708855 1.0 0.50000000 0.50245571 0.23164551 1.0 0.50000000 0.50229199 0.21620248 1.0 0.50000000 0.50212828 0.20075945 1.0 0.50000000 0.50196457 0.18531641 1.0 0.50000000 0.50180085 0.16987338 1.0 0.50000000 0.50163714 0.15443034 1.0 0.50000000 0.50147342 0.13898731 1.0 0.50000000 0.50130971 0.12354427 1.0 0.50000000 0.50114600 0.10810124 1.0 0.50000000 0.50098228 0.09265821 1.0 0.50000000 0.50081857 0.07721517 1.0 0.50000000 0.50065486 0.06177214 1.0 0.50000000 0.50049114 0.04632910 1.0 0.50000000 0.50032743 0.03088607 1.0 0.50000000 0.50016371 0.01544303 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48214286 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.44642857 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41071429 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.33928571 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.30357143 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.26785714 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23214286 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.19642857 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16071429 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.08928571 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05357143 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.01785714 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50016371 0.01544303 1.0 0.00000000 0.50032743 0.03088607 1.0 0.00000000 0.50049114 0.04632910 1.0 0.00000000 0.50065486 0.06177214 1.0 0.00000000 0.50081857 0.07721517 1.0 0.00000000 0.50098228 0.09265821 1.0 0.00000000 0.50114600 0.10810124 1.0 0.00000000 0.50130971 0.12354427 1.0 0.00000000 0.50147342 0.13898731 1.0 0.00000000 0.50163714 0.15443034 1.0 0.00000000 0.50180085 0.16987338 1.0 0.00000000 0.50196457 0.18531641 1.0 0.00000000 0.50212828 0.20075945 1.0 0.00000000 0.50229199 0.21620248 1.0 0.00000000 0.50245571 0.23164551 1.0 0.00000000 0.50261942 0.24708855 1.0 0.00000000 0.50278314 0.26253158 1.0 0.00000000 0.50294685 0.27797462 1.0 0.00000000 0.50311056 0.29341765 1.0 0.00000000 0.50327428 0.30886069 1.0 0.00000000 0.50343799 0.32430372 1.0 0.00000000 0.50360170 0.33974675 1.0 0.00000000 0.50376542 0.35518979 1.0 0.00000000 0.50392913 0.37063282 1.0 0.00000000 0.50409285 0.38607586 1.0 0.00000000 0.50425656 0.40151889 1.0 0.00000000 0.50442027 0.41696193 1.0 0.00000000 0.50458399 0.43240496 1.0 0.00000000 0.50474770 0.44784800 1.0 0.00000000 0.50491141 0.46329103 1.0 0.00000000 0.50507513 0.47873406 1.0 0.00000000 0.50523884 0.49417710 1.0 0.50000000 0.49476116 0.50582290 1.0 0.50000000 0.48020936 0.50565164 1.0 0.50000000 0.46565756 0.50548038 1.0 0.50000000 0.45110576 0.50530912 1.0 0.50000000 0.43655396 0.50513785 1.0 0.50000000 0.42200216 0.50496659 1.0 0.50000000 0.40745036 0.50479533 1.0 0.50000000 0.39289857 0.50462407 1.0 0.50000000 0.37834677 0.50445281 1.0 0.50000000 0.36379497 0.50428155 1.0 0.50000000 0.34924317 0.50411028 1.0 0.50000000 0.33469137 0.50393902 1.0 0.50000000 0.32013957 0.50376776 1.0 0.50000000 0.30558777 0.50359650 1.0 0.50000000 0.29103597 0.50342524 1.0 0.50000000 0.27648418 0.50325397 1.0 0.50000000 0.26193238 0.50308271 1.0 0.50000000 0.24738058 0.50291145 1.0 0.50000000 0.23282878 0.50274019 1.0 0.50000000 0.21827698 0.50256893 1.0 0.50000000 0.20372518 0.50239767 1.0 0.50000000 0.18917338 0.50222640 1.0 0.50000000 0.17462158 0.50205514 1.0 0.50000000 0.16006979 0.50188388 1.0 0.50000000 0.14551799 0.50171262 1.0 0.50000000 0.13096619 0.50154136 1.0 0.50000000 0.11641439 0.50137009 1.0 0.50000000 0.10186259 0.50119883 1.0 0.50000000 0.08731079 0.50102757 1.0 0.50000000 0.07275899 0.50085631 1.0 0.50000000 0.05820719 0.50068505 1.0 0.50000000 0.04365540 0.50051379 1.0 0.50000000 0.02910360 0.50034252 1.0 0.50000000 0.01455180 0.50017126 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48437500 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.45312500 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.42187500 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.39062500 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35937500 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.32812500 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29687500 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.26562500 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23437500 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.20312500 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.17187500 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.14062500 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10937500 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.07812500 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04687500 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.01562500 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.05357143 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08928571 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16071429 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19642857 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23214286 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26785714 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30357143 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33928571 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.41071429 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44642857 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0