! Pwscf input file created with ciftopw.py ! Compound: SrMgF4 &control calculation = 'bands' prefix = 'SrMgF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1856039871611692 celldm(2) = 1.0000000000000002 celldm(3) = 0.7510624951623325 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8624682901708201 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 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00624328 0.00624328 0.00000000 1.0 0.01248656 0.01248656 0.00000000 1.0 0.01872983 0.01872983 0.00000000 1.0 0.02497311 0.02497311 0.00000000 1.0 0.03121639 0.03121639 0.00000000 1.0 0.03745967 0.03745967 0.00000000 1.0 0.04370294 0.04370294 0.00000000 1.0 0.04994622 0.04994622 0.00000000 1.0 0.05618950 0.05618950 0.00000000 1.0 0.06243278 0.06243278 0.00000000 1.0 0.06867606 0.06867606 0.00000000 1.0 0.07491933 0.07491933 0.00000000 1.0 0.08116261 0.08116261 0.00000000 1.0 0.08740589 0.08740589 0.00000000 1.0 0.09364917 0.09364917 0.00000000 1.0 0.09989245 0.09989245 0.00000000 1.0 0.10613572 0.10613572 0.00000000 1.0 0.11237900 0.11237900 0.00000000 1.0 0.11862228 0.11862228 0.00000000 1.0 0.12486556 0.12486556 0.00000000 1.0 0.13110883 0.13110883 0.00000000 1.0 0.13735211 0.13735211 0.00000000 1.0 0.14359539 0.14359539 0.00000000 1.0 0.14983867 0.14983867 0.00000000 1.0 0.15608195 0.15608195 0.00000000 1.0 0.16232522 0.16232522 0.00000000 1.0 0.16856850 0.16856850 0.00000000 1.0 0.17481178 0.17481178 0.00000000 1.0 0.18105506 0.18105506 0.00000000 1.0 0.18729833 0.18729833 0.00000000 1.0 0.19354161 0.19354161 0.00000000 1.0 0.19978489 0.19978489 0.00000000 1.0 0.20602817 0.20602817 0.00000000 1.0 0.21227145 0.21227145 0.00000000 1.0 0.21851472 0.21851472 0.00000000 1.0 0.22475800 0.22475800 0.00000000 1.0 0.23100128 0.23100128 0.00000000 1.0 0.23724456 0.23724456 0.00000000 1.0 0.24348784 0.24348784 0.00000000 1.0 0.24973111 0.24973111 0.00000000 1.0 0.25597439 0.25597439 0.00000000 1.0 0.26221767 0.26221767 0.00000000 1.0 0.26846095 0.26846095 0.00000000 1.0 0.26846095 0.26846095 0.00000000 1.0 0.24608920 0.28775587 0.00000000 1.0 0.22371746 0.30705079 0.00000000 1.0 0.20134571 0.32634571 0.00000000 1.0 0.17897396 0.34564063 0.00000000 1.0 0.15660222 0.36493555 0.00000000 1.0 0.13423047 0.38423047 0.00000000 1.0 0.11185873 0.40352539 0.00000000 1.0 0.08948698 0.42282032 0.00000000 1.0 0.06711524 0.44211524 0.00000000 1.0 0.04474349 0.46141016 0.00000000 1.0 0.02237175 0.48070508 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 0.02237175 0.48070508 0.50000000 1.0 0.04474349 0.46141016 0.50000000 1.0 0.06711524 0.44211524 0.50000000 1.0 0.08948698 0.42282032 0.50000000 1.0 0.11185873 0.40352539 0.50000000 1.0 0.13423047 0.38423047 0.50000000 1.0 0.15660222 0.36493555 0.50000000 1.0 0.17897396 0.34564063 0.50000000 1.0 0.20134571 0.32634571 0.50000000 1.0 0.22371746 0.30705079 0.50000000 1.0 0.24608920 0.28775587 0.50000000 1.0 0.26846095 0.26846095 0.50000000 1.0 0.26846095 0.26846095 0.50000000 1.0 0.26221767 0.26221767 0.50000000 1.0 0.25597439 0.25597439 0.50000000 1.0 0.24973111 0.24973111 0.50000000 1.0 0.24348784 0.24348784 0.50000000 1.0 0.23724456 0.23724456 0.50000000 1.0 0.23100128 0.23100128 0.50000000 1.0 0.22475800 0.22475800 0.50000000 1.0 0.21851472 0.21851472 0.50000000 1.0 0.21227145 0.21227145 0.50000000 1.0 0.20602817 0.20602817 0.50000000 1.0 0.19978489 0.19978489 0.50000000 1.0 0.19354161 0.19354161 0.50000000 1.0 0.18729833 0.18729833 0.50000000 1.0 0.18105506 0.18105506 0.50000000 1.0 0.17481178 0.17481178 0.50000000 1.0 0.16856850 0.16856850 0.50000000 1.0 0.16232522 0.16232522 0.50000000 1.0 0.15608195 0.15608195 0.50000000 1.0 0.14983867 0.14983867 0.50000000 1.0 0.14359539 0.14359539 0.50000000 1.0 0.13735211 0.13735211 0.50000000 1.0 0.13110883 0.13110883 0.50000000 1.0 0.12486556 0.12486556 0.50000000 1.0 0.11862228 0.11862228 0.50000000 1.0 0.11237900 0.11237900 0.50000000 1.0 0.10613572 0.10613572 0.50000000 1.0 0.09989245 0.09989245 0.50000000 1.0 0.09364917 0.09364917 0.50000000 1.0 0.08740589 0.08740589 0.50000000 1.0 0.08116261 0.08116261 0.50000000 1.0 0.07491933 0.07491933 0.50000000 1.0 0.06867606 0.06867606 0.50000000 1.0 0.06243278 0.06243278 0.50000000 1.0 0.05618950 0.05618950 0.50000000 1.0 0.04994622 0.04994622 0.50000000 1.0 0.04370294 0.04370294 0.50000000 1.0 0.03745967 0.03745967 0.50000000 1.0 0.03121639 0.03121639 0.50000000 1.0 0.02497311 0.02497311 0.50000000 1.0 0.01872983 0.01872983 0.50000000 1.0 0.01248656 0.01248656 0.50000000 1.0 0.00624328 0.00624328 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 -0.49374219 0.50625781 0.00000000 1.0 -0.48748438 0.51251562 0.00000000 1.0 -0.48122656 0.51877344 0.00000000 1.0 -0.47496875 0.52503125 0.00000000 1.0 -0.46871094 0.53128906 0.00000000 1.0 -0.46245313 0.53754687 0.00000000 1.0 -0.45619531 0.54380469 0.00000000 1.0 -0.44993750 0.55006250 0.00000000 1.0 -0.44367969 0.55632031 0.00000000 1.0 -0.43742188 0.56257812 0.00000000 1.0 -0.43116407 0.56883593 0.00000000 1.0 -0.42490625 0.57509375 0.00000000 1.0 -0.41864844 0.58135156 0.00000000 1.0 -0.41239063 0.58760937 0.00000000 1.0 -0.40613282 0.59386718 0.00000000 1.0 -0.39987500 0.60012500 0.00000000 1.0 -0.39361719 0.60638281 0.00000000 1.0 -0.38735938 0.61264062 0.00000000 1.0 -0.38110157 0.61889843 0.00000000 1.0 -0.37484375 0.62515625 0.00000000 1.0 -0.36858594 0.63141406 0.00000000 1.0 -0.36232813 0.63767187 0.00000000 1.0 -0.35607032 0.64392968 0.00000000 1.0 -0.34981251 0.65018749 0.00000000 1.0 -0.34355469 0.65644531 0.00000000 1.0 -0.33729688 0.66270312 0.00000000 1.0 -0.33103907 0.66896093 0.00000000 1.0 -0.32478126 0.67521874 0.00000000 1.0 -0.31852344 0.68147656 0.00000000 1.0 -0.31226563 0.68773437 0.00000000 1.0 -0.30600782 0.69399218 0.00000000 1.0 -0.29975001 0.70024999 0.00000000 1.0 -0.29349220 0.70650780 0.00000000 1.0 -0.28723438 0.71276562 0.00000000 1.0 -0.28097657 0.71902343 0.00000000 1.0 -0.27471876 0.72528124 0.00000000 1.0 -0.26846095 0.73153905 0.00000000 1.0 -0.26846095 0.73153905 0.00000000 1.0 -0.26846095 0.73153905 0.01785714 1.0 -0.26846095 0.73153905 0.03571429 1.0 -0.26846095 0.73153905 0.05357143 1.0 -0.26846095 0.73153905 0.07142857 1.0 -0.26846095 0.73153905 0.08928571 1.0 -0.26846095 0.73153905 0.10714286 1.0 -0.26846095 0.73153905 0.12500000 1.0 -0.26846095 0.73153905 0.14285714 1.0 -0.26846095 0.73153905 0.16071429 1.0 -0.26846095 0.73153905 0.17857143 1.0 -0.26846095 0.73153905 0.19642857 1.0 -0.26846095 0.73153905 0.21428571 1.0 -0.26846095 0.73153905 0.23214286 1.0 -0.26846095 0.73153905 0.25000000 1.0 -0.26846095 0.73153905 0.26785714 1.0 -0.26846095 0.73153905 0.28571429 1.0 -0.26846095 0.73153905 0.30357143 1.0 -0.26846095 0.73153905 0.32142857 1.0 -0.26846095 0.73153905 0.33928571 1.0 -0.26846095 0.73153905 0.35714286 1.0 -0.26846095 0.73153905 0.37500000 1.0 -0.26846095 0.73153905 0.39285714 1.0 -0.26846095 0.73153905 0.41071429 1.0 -0.26846095 0.73153905 0.42857143 1.0 -0.26846095 0.73153905 0.44642857 1.0 -0.26846095 0.73153905 0.46428571 1.0 -0.26846095 0.73153905 0.48214286 1.0 -0.26846095 0.73153905 0.50000000 1.0 -0.26846095 0.73153905 0.50000000 1.0 -0.27471876 0.72528124 0.50000000 1.0 -0.28097657 0.71902343 0.50000000 1.0 -0.28723438 0.71276562 0.50000000 1.0 -0.29349220 0.70650780 0.50000000 1.0 -0.29975001 0.70024999 0.50000000 1.0 -0.30600782 0.69399218 0.50000000 1.0 -0.31226563 0.68773437 0.50000000 1.0 -0.31852344 0.68147656 0.50000000 1.0 -0.32478126 0.67521874 0.50000000 1.0 -0.33103907 0.66896093 0.50000000 1.0 -0.33729688 0.66270312 0.50000000 1.0 -0.34355469 0.65644531 0.50000000 1.0 -0.34981251 0.65018749 0.50000000 1.0 -0.35607032 0.64392968 0.50000000 1.0 -0.36232813 0.63767187 0.50000000 1.0 -0.36858594 0.63141406 0.50000000 1.0 -0.37484375 0.62515625 0.50000000 1.0 -0.38110157 0.61889843 0.50000000 1.0 -0.38735938 0.61264062 0.50000000 1.0 -0.39361719 0.60638281 0.50000000 1.0 -0.39987500 0.60012500 0.50000000 1.0 -0.40613282 0.59386718 0.50000000 1.0 -0.41239063 0.58760937 0.50000000 1.0 -0.41864844 0.58135156 0.50000000 1.0 -0.42490625 0.57509375 0.50000000 1.0 -0.43116407 0.56883593 0.50000000 1.0 -0.43742188 0.56257812 0.50000000 1.0 -0.44367969 0.55632031 0.50000000 1.0 -0.44993750 0.55006250 0.50000000 1.0 -0.45619531 0.54380469 0.50000000 1.0 -0.46245313 0.53754687 0.50000000 1.0 -0.46871094 0.53128906 0.50000000 1.0 -0.47496875 0.52503125 0.50000000 1.0 -0.48122656 0.51877344 0.50000000 1.0 -0.48748438 0.51251562 0.50000000 1.0 -0.49374219 0.50625781 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