! Pwscf input file created with ciftopw.py ! Compound: CuWO3F2 &control calculation = 'bands' prefix = 'CuWO3F2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.1394797684110003 celldm(2) = 0.3823314928638400 celldm(3) = 0.5441191790811540 celldm(4) = 0.2799965700775252 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 4 ecutwfc = 80.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 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 0.01146826 0.50456988 1.0 0.00000000 0.02293653 0.50913975 1.0 0.00000000 0.03440479 0.51370963 1.0 0.00000000 0.04587306 0.51827950 1.0 0.00000000 0.05734132 0.52284938 1.0 0.00000000 0.06880958 0.52741925 1.0 0.00000000 0.08027785 0.53198913 1.0 0.00000000 0.09174611 0.53655900 1.0 0.00000000 0.10321438 0.54112888 1.0 0.00000000 0.11468264 0.54569875 1.0 0.00000000 0.12615091 0.55026863 1.0 0.00000000 0.13761917 0.55483850 1.0 0.00000000 0.14908743 0.55940838 1.0 0.00000000 0.16055570 0.56397826 1.0 0.00000000 0.17202396 0.56854813 1.0 0.00000000 0.18349223 0.57311801 1.0 0.00000000 0.19496049 0.57768788 1.0 0.00000000 0.20642875 0.58225776 1.0 0.00000000 0.21789702 0.58682763 1.0 0.00000000 0.22936528 0.59139751 1.0 0.00000000 0.24083355 0.59596738 1.0 0.00000000 0.25230181 0.60053726 1.0 0.00000000 0.26377008 0.60510713 1.0 0.00000000 0.27523834 0.60967701 1.0 0.00000000 0.28670660 0.61424689 1.0 0.00000000 0.29817487 0.61881676 1.0 0.00000000 0.30964313 0.62338664 1.0 0.00000000 0.32111140 0.62795651 1.0 0.00000000 0.33257966 0.63252639 1.0 0.00000000 0.34404792 0.63709626 1.0 0.00000000 0.35551619 0.64166614 1.0 0.00000000 0.36698445 0.64623601 1.0 0.00000000 0.37845272 0.65080589 1.0 0.00000000 0.38992098 0.65537576 1.0 0.00000000 0.40138925 0.65994564 1.0 0.00000000 0.41285751 0.66451551 1.0 0.00000000 0.42432577 0.66908539 1.0 0.00000000 0.43579404 0.67365527 1.0 0.00000000 0.43579404 0.67365527 1.0 0.00000000 0.44038018 0.66125132 1.0 0.00000000 0.44496632 0.64884737 1.0 0.00000000 0.44955246 0.63644342 1.0 0.00000000 0.45413860 0.62403948 1.0 0.00000000 0.45872474 0.61163553 1.0 0.00000000 0.46331088 0.59923158 1.0 0.00000000 0.46789702 0.58682763 1.0 0.00000000 0.47248316 0.57442369 1.0 0.00000000 0.47706930 0.56201974 1.0 0.00000000 0.48165544 0.54961579 1.0 0.00000000 0.48624158 0.53721184 1.0 0.00000000 0.49082772 0.52480790 1.0 0.00000000 0.49541386 0.51240395 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02941176 0.50000000 0.50000000 1.0 0.05882353 0.50000000 0.50000000 1.0 0.08823529 0.50000000 0.50000000 1.0 0.11764706 0.50000000 0.50000000 1.0 0.14705882 0.50000000 0.50000000 1.0 0.17647059 0.50000000 0.50000000 1.0 0.20588235 0.50000000 0.50000000 1.0 0.23529412 0.50000000 0.50000000 1.0 0.26470588 0.50000000 0.50000000 1.0 0.29411765 0.50000000 0.50000000 1.0 0.32352941 0.50000000 0.50000000 1.0 0.35294118 0.50000000 0.50000000 1.0 0.38235294 0.50000000 0.50000000 1.0 0.41176471 0.50000000 0.50000000 1.0 0.44117647 0.50000000 0.50000000 1.0 0.47058824 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50458614 0.48759605 1.0 0.50000000 0.50917228 0.47519210 1.0 0.50000000 0.51375842 0.46278816 1.0 0.50000000 0.51834456 0.45038421 1.0 0.50000000 0.52293070 0.43798026 1.0 0.50000000 0.52751684 0.42557631 1.0 0.50000000 0.53210298 0.41317237 1.0 0.50000000 0.53668912 0.40076842 1.0 0.50000000 0.54127526 0.38836447 1.0 0.50000000 0.54586140 0.37596052 1.0 0.50000000 0.55044754 0.36355658 1.0 0.50000000 0.55503368 0.35115263 1.0 0.50000000 0.55961982 0.33874868 1.0 0.50000000 0.56420596 0.32634473 1.0 0.50000000 0.56420596 0.32634473 1.0 0.50000000 0.56099566 0.31002750 1.0 0.50000000 0.55778537 0.29371026 1.0 0.50000000 0.55457507 0.27739302 1.0 0.50000000 0.55136477 0.26107579 1.0 0.50000000 0.54815447 0.24475855 1.0 0.50000000 0.54494417 0.22844131 1.0 0.50000000 0.54173388 0.21212408 1.0 0.50000000 0.53852358 0.19580684 1.0 0.50000000 0.53531328 0.17948960 1.0 0.50000000 0.53210298 0.16317237 1.0 0.50000000 0.52889268 0.14685513 1.0 0.50000000 0.52568238 0.13053789 1.0 0.50000000 0.52247209 0.11422066 1.0 0.50000000 0.51926179 0.09790342 1.0 0.50000000 0.51605149 0.08158618 1.0 0.50000000 0.51284119 0.06526895 1.0 0.50000000 0.50963089 0.04895171 1.0 0.50000000 0.50642060 0.03263447 1.0 0.50000000 0.50321030 0.01631724 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47058824 0.50000000 0.00000000 1.0 0.44117647 0.50000000 0.00000000 1.0 0.41176471 0.50000000 0.00000000 1.0 0.38235294 0.50000000 0.00000000 1.0 0.35294118 0.50000000 0.00000000 1.0 0.32352941 0.50000000 0.00000000 1.0 0.29411765 0.50000000 0.00000000 1.0 0.26470588 0.50000000 0.00000000 1.0 0.23529412 0.50000000 0.00000000 1.0 0.20588235 0.50000000 0.00000000 1.0 0.17647059 0.50000000 0.00000000 1.0 0.14705882 0.50000000 0.00000000 1.0 0.11764706 0.50000000 0.00000000 1.0 0.08823529 0.50000000 0.00000000 1.0 0.05882353 0.50000000 0.00000000 1.0 0.02941176 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50321030 0.01631724 1.0 0.00000000 0.50642060 0.03263447 1.0 0.00000000 0.50963089 0.04895171 1.0 0.00000000 0.51284119 0.06526895 1.0 0.00000000 0.51605149 0.08158618 1.0 0.00000000 0.51926179 0.09790342 1.0 0.00000000 0.52247209 0.11422066 1.0 0.00000000 0.52568238 0.13053789 1.0 0.00000000 0.52889268 0.14685513 1.0 0.00000000 0.53210298 0.16317237 1.0 0.00000000 0.53531328 0.17948960 1.0 0.00000000 0.53852358 0.19580684 1.0 0.00000000 0.54173388 0.21212408 1.0 0.00000000 0.54494417 0.22844131 1.0 0.00000000 0.54815447 0.24475855 1.0 0.00000000 0.55136477 0.26107579 1.0 0.00000000 0.55457507 0.27739302 1.0 0.00000000 0.55778537 0.29371026 1.0 0.00000000 0.56099566 0.31002750 1.0 0.00000000 0.56420596 0.32634473 1.0 0.50000000 0.43579404 0.67365527 1.0 0.50000000 0.42432577 0.66908539 1.0 0.50000000 0.41285751 0.66451551 1.0 0.50000000 0.40138925 0.65994564 1.0 0.50000000 0.38992098 0.65537576 1.0 0.50000000 0.37845272 0.65080589 1.0 0.50000000 0.36698445 0.64623601 1.0 0.50000000 0.35551619 0.64166614 1.0 0.50000000 0.34404792 0.63709626 1.0 0.50000000 0.33257966 0.63252639 1.0 0.50000000 0.32111140 0.62795651 1.0 0.50000000 0.30964313 0.62338664 1.0 0.50000000 0.29817487 0.61881676 1.0 0.50000000 0.28670660 0.61424689 1.0 0.50000000 0.27523834 0.60967701 1.0 0.50000000 0.26377008 0.60510713 1.0 0.50000000 0.25230181 0.60053726 1.0 0.50000000 0.24083355 0.59596738 1.0 0.50000000 0.22936528 0.59139751 1.0 0.50000000 0.21789702 0.58682763 1.0 0.50000000 0.20642875 0.58225776 1.0 0.50000000 0.19496049 0.57768788 1.0 0.50000000 0.18349223 0.57311801 1.0 0.50000000 0.17202396 0.56854813 1.0 0.50000000 0.16055570 0.56397826 1.0 0.50000000 0.14908743 0.55940838 1.0 0.50000000 0.13761917 0.55483850 1.0 0.50000000 0.12615091 0.55026863 1.0 0.50000000 0.11468264 0.54569875 1.0 0.50000000 0.10321438 0.54112888 1.0 0.50000000 0.09174611 0.53655900 1.0 0.50000000 0.08027785 0.53198913 1.0 0.50000000 0.06880958 0.52741925 1.0 0.50000000 0.05734132 0.52284938 1.0 0.50000000 0.04587306 0.51827950 1.0 0.50000000 0.03440479 0.51370963 1.0 0.50000000 0.02293653 0.50913975 1.0 0.50000000 0.01146826 0.50456988 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 0.02941176 0.00000000 0.50000000 1.0 0.05882353 0.00000000 0.50000000 1.0 0.08823529 0.00000000 0.50000000 1.0 0.11764706 0.00000000 0.50000000 1.0 0.14705882 0.00000000 0.50000000 1.0 0.17647059 0.00000000 0.50000000 1.0 0.20588235 0.00000000 0.50000000 1.0 0.23529412 0.00000000 0.50000000 1.0 0.26470588 0.00000000 0.50000000 1.0 0.29411765 0.00000000 0.50000000 1.0 0.32352941 0.00000000 0.50000000 1.0 0.35294118 0.00000000 0.50000000 1.0 0.38235294 0.00000000 0.50000000 1.0 0.41176471 0.00000000 0.50000000 1.0 0.44117647 0.00000000 0.50000000 1.0 0.47058824 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0