! Pwscf input file created with ciftopw.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.2121923258725040 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8852560866961295 celldm(5) = -0.8852560866961295 celldm(6) = 0.7705121733922590 nat = 24 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 242 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01250000 1.0 -0.00000000 0.00000000 0.02500000 1.0 -0.00000000 0.00000000 0.03750000 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.06250000 1.0 -0.00000000 0.00000000 0.07500000 1.0 -0.00000000 0.00000000 0.08750000 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.11250000 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.13750000 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.16250000 1.0 -0.00000000 0.00000000 0.17500000 1.0 -0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21250000 1.0 -0.00000000 0.00000000 0.22500000 1.0 -0.00000000 0.00000000 0.23750000 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.26250000 1.0 -0.00000000 0.00000000 0.27500000 1.0 -0.00000000 0.00000000 0.28750000 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.32500000 1.0 -0.00000000 0.00000000 0.33750000 1.0 -0.00000000 0.00000000 0.35000000 1.0 -0.00000000 0.00000000 0.36250000 1.0 -0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.38750000 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41250000 1.0 -0.00000000 0.00000000 0.42500000 1.0 -0.00000000 0.00000000 0.43750000 1.0 -0.00000000 0.00000000 0.45000000 1.0 -0.00000000 0.00000000 0.46250000 1.0 -0.00000000 0.00000000 0.47500000 1.0 -0.00000000 0.00000000 0.48750000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01080139 0.01080139 0.50000000 1.0 -0.02160277 0.02160277 0.50000000 1.0 -0.03240416 0.03240416 0.50000000 1.0 -0.03240416 0.03240416 0.50000000 1.0 -0.04106334 0.04106334 0.49134082 1.0 -0.04972252 0.04972252 0.48268164 1.0 -0.05838171 0.05838171 0.47402245 1.0 -0.06704089 0.06704089 0.46536327 1.0 -0.07570007 0.07570007 0.45670409 1.0 -0.08435925 0.08435925 0.44804491 1.0 -0.09301843 0.09301843 0.43938572 1.0 -0.10167762 0.10167762 0.43072654 1.0 -0.11033680 0.11033680 0.42206736 1.0 -0.11899598 0.11899598 0.41340818 1.0 -0.12765516 0.12765516 0.40474900 1.0 -0.13631435 0.13631435 0.39608981 1.0 -0.14497353 0.14497353 0.38743063 1.0 -0.15363271 0.15363271 0.37877145 1.0 -0.16229189 0.16229189 0.37011227 1.0 -0.17095107 0.17095107 0.36145308 1.0 -0.17961026 0.17961026 0.35279390 1.0 -0.18826944 0.18826944 0.34413472 1.0 -0.19692862 0.19692862 0.33547554 1.0 -0.20558780 0.20558780 0.32681635 1.0 -0.21424699 0.21424699 0.31815717 1.0 -0.22290617 0.22290617 0.30949799 1.0 -0.23156535 0.23156535 0.30083881 1.0 -0.24022453 0.24022453 0.29217963 1.0 -0.24888371 0.24888371 0.28352044 1.0 -0.25754290 0.25754290 0.27486126 1.0 -0.26620208 0.26620208 0.26620208 1.0 -0.26620208 0.26620208 0.26620208 1.0 -0.25732868 0.25732868 0.25732868 1.0 -0.24845527 0.24845527 0.24845527 1.0 -0.23958187 0.23958187 0.23958187 1.0 -0.23070847 0.23070847 0.23070847 1.0 -0.22183507 0.22183507 0.22183507 1.0 -0.21296166 0.21296166 0.21296166 1.0 -0.20408826 0.20408826 0.20408826 1.0 -0.19521486 0.19521486 0.19521486 1.0 -0.18634146 0.18634146 0.18634146 1.0 -0.17746805 0.17746805 0.17746805 1.0 -0.16859465 0.16859465 0.16859465 1.0 -0.15972125 0.15972125 0.15972125 1.0 -0.15084784 0.15084784 0.15084784 1.0 -0.14197444 0.14197444 0.14197444 1.0 -0.13310104 0.13310104 0.13310104 1.0 -0.12422764 0.12422764 0.12422764 1.0 -0.11535423 0.11535423 0.11535423 1.0 -0.10648083 0.10648083 0.10648083 1.0 -0.09760743 0.09760743 0.09760743 1.0 -0.08873403 0.08873403 0.08873403 1.0 -0.07986062 0.07986062 0.07986062 1.0 -0.07098722 0.07098722 0.07098722 1.0 -0.06211382 0.06211382 0.06211382 1.0 -0.05324042 0.05324042 0.05324042 1.0 -0.04436701 0.04436701 0.04436701 1.0 -0.03549361 0.03549361 0.03549361 1.0 -0.02662021 0.02662021 0.02662021 1.0 -0.01774681 0.01774681 0.01774681 1.0 -0.00887340 0.00887340 0.00887340 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03333333 0.03333333 -0.03333333 1.0 0.06666667 0.06666667 -0.06666667 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.13333333 0.13333333 -0.13333333 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.23333333 0.23333333 -0.23333333 1.0 0.26666667 0.26666667 -0.26666667 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.36666667 0.36666667 -0.36666667 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.43333333 0.43333333 -0.43333333 1.0 0.46666667 0.46666667 -0.46666667 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49134082 0.50865918 -0.49134082 1.0 0.48268164 0.51731836 -0.48268164 1.0 0.47402245 0.52597755 -0.47402245 1.0 0.46536327 0.53463673 -0.46536327 1.0 0.45670409 0.54329591 -0.45670409 1.0 0.44804491 0.55195509 -0.44804491 1.0 0.43938572 0.56061428 -0.43938572 1.0 0.43072654 0.56927346 -0.43072654 1.0 0.42206736 0.57793264 -0.42206736 1.0 0.41340818 0.58659182 -0.41340818 1.0 0.40474900 0.59525100 -0.40474900 1.0 0.39608981 0.60391019 -0.39608981 1.0 0.38743063 0.61256937 -0.38743063 1.0 0.37877145 0.62122855 -0.37877145 1.0 0.37011227 0.62988773 -0.37011227 1.0 0.36145308 0.63854692 -0.36145308 1.0 0.35279390 0.64720610 -0.35279390 1.0 0.34413472 0.65586528 -0.34413472 1.0 0.33547554 0.66452446 -0.33547554 1.0 0.32681635 0.67318365 -0.32681635 1.0 0.31815717 0.68184283 -0.31815717 1.0 0.30949799 0.69050201 -0.30949799 1.0 0.30083881 0.69916119 -0.30083881 1.0 0.29217963 0.70782037 -0.29217963 1.0 0.28352044 0.71647956 -0.28352044 1.0 0.27486126 0.72513874 -0.27486126 1.0 0.26620208 0.73379792 -0.26620208 1.0 0.26620208 0.73379792 -0.26620208 1.0 0.23292682 0.70457318 -0.23292682 1.0 0.19965156 0.67534844 -0.19965156 1.0 0.16637630 0.64612370 -0.16637630 1.0 0.13310104 0.61689896 -0.13310104 1.0 0.09982578 0.58767422 -0.09982578 1.0 0.06655052 0.55844948 -0.06655052 1.0 0.03327526 0.52922474 -0.03327526 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00892857 0.49107143 0.00892857 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02678571 0.47321429 0.02678571 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04464286 0.45535714 0.04464286 1.0 0.05357143 0.44642857 0.05357143 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07142857 0.42857143 0.07142857 1.0 0.08035714 0.41964286 0.08035714 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09821429 0.40178571 0.09821429 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11607143 0.38392857 0.11607143 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13392857 0.36607143 0.13392857 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15178571 0.34821429 0.15178571 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16964286 0.33035714 0.16964286 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20535714 0.29464286 0.20535714 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22321429 0.27678571 0.22321429 1.0 0.23214286 0.26785714 0.23214286 1.0 0.24107143 0.25892857 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.28125000 0.28125000 0.21469948 1.0 0.31250000 0.31250000 0.17939896 1.0 0.34375000 0.34375000 0.14409844 1.0 0.37500000 0.37500000 0.10879792 1.0 0.40625000 0.40625000 0.07349740 1.0 0.43750000 0.43750000 0.03819688 1.0 0.46875000 0.46875000 0.00289636 1.0 0.50000000 0.50000000 -0.03240416 1.0 0.50000000 0.50000000 -0.03240416 1.0 0.50000000 0.50000000 -0.04504188 1.0 0.50000000 0.50000000 -0.05767961 1.0 0.50000000 0.50000000 -0.07031733 1.0 0.50000000 0.50000000 -0.08295506 1.0 0.50000000 0.50000000 -0.09559279 1.0 0.50000000 0.50000000 -0.10823051 1.0 0.50000000 0.50000000 -0.12086824 1.0 0.50000000 0.50000000 -0.13350596 1.0 0.50000000 0.50000000 -0.14614369 1.0 0.50000000 0.50000000 -0.15878141 1.0 0.50000000 0.50000000 -0.17141914 1.0 0.50000000 0.50000000 -0.18405686 1.0 0.50000000 0.50000000 -0.19669459 1.0 0.50000000 0.50000000 -0.20933231 1.0 0.50000000 0.50000000 -0.22197004 1.0 0.50000000 0.50000000 -0.23460777 1.0 0.50000000 0.50000000 -0.24724549 1.0 0.50000000 0.50000000 -0.25988322 1.0 0.50000000 0.50000000 -0.27252094 1.0 0.50000000 0.50000000 -0.28515867 1.0 0.50000000 0.50000000 -0.29779639 1.0 0.50000000 0.50000000 -0.31043412 1.0 0.50000000 0.50000000 -0.32307184 1.0 0.50000000 0.50000000 -0.33570957 1.0 0.50000000 0.50000000 -0.34834729 1.0 0.50000000 0.50000000 -0.36098502 1.0 0.50000000 0.50000000 -0.37362275 1.0 0.50000000 0.50000000 -0.38626047 1.0 0.50000000 0.50000000 -0.39889820 1.0 0.50000000 0.50000000 -0.41153592 1.0 0.50000000 0.50000000 -0.42417365 1.0 0.50000000 0.50000000 -0.43681137 1.0 0.50000000 0.50000000 -0.44944910 1.0 0.50000000 0.50000000 -0.46208682 1.0 0.50000000 0.50000000 -0.47472455 1.0 0.50000000 0.50000000 -0.48736227 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.03125000 0.03125000 0.46875000 1.0 0.06250000 0.06250000 0.43750000 1.0 0.09375000 0.09375000 0.40625000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15625000 0.15625000 0.34375000 1.0 0.18750000 0.18750000 0.31250000 1.0 0.21875000 0.21875000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0