! Pwscf input file created with ciftopw.py ! Compound: Fe3S2O15 &control calculation = 'bands' prefix = 'Fe3S2O15' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3833994125876217 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.4614851817218325 celldm(5) = 0.4614851817218325 celldm(6) = 0.4614851817218327 nat = 20 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 202 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 -0.00000000 -0.00000000 1.0 0.11111111 -0.00000000 0.00000000 1.0 0.12962963 0.00000000 -0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 -0.00000000 -0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.22222222 -0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 0.00000000 -0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 -0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 -0.00000000 -0.00000000 1.0 0.38888889 -0.00000000 -0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.42592593 -0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01130497 -0.01130497 1.0 0.50000000 0.02260995 -0.02260995 1.0 0.50000000 0.03391492 -0.03391492 1.0 0.50000000 0.04521990 -0.04521990 1.0 0.50000000 0.05652487 -0.05652487 1.0 0.50000000 0.06782985 -0.06782985 1.0 0.50000000 0.07913482 -0.07913482 1.0 0.50000000 0.09043979 -0.09043979 1.0 0.50000000 0.10174477 -0.10174477 1.0 0.50000000 0.11304974 -0.11304974 1.0 0.50000000 0.12435472 -0.12435472 1.0 0.50000000 0.13565969 -0.13565969 1.0 0.50000000 0.14696467 -0.14696467 1.0 0.50000000 0.15826964 -0.15826964 1.0 0.50000000 0.16957461 -0.16957461 1.0 0.50000000 0.18087959 -0.18087959 1.0 0.50000000 0.19218456 -0.19218456 1.0 0.50000000 0.20348954 -0.20348954 1.0 0.50000000 0.21479451 -0.21479451 1.0 0.50000000 0.22609948 -0.22609948 1.0 0.50000000 0.23740446 -0.23740446 1.0 0.50000000 0.24870943 -0.24870943 1.0 0.50000000 0.26001441 -0.26001441 1.0 0.73998559 0.50000000 0.26001441 1.0 0.72855771 0.50000000 0.27144229 1.0 0.71712982 0.50000000 0.28287018 1.0 0.70570194 0.50000000 0.29429806 1.0 0.69427405 0.50000000 0.30572595 1.0 0.68284617 0.50000000 0.31715383 1.0 0.67141828 0.50000000 0.32858172 1.0 0.65999039 0.50000000 0.34000961 1.0 0.64856251 0.50000000 0.35143749 1.0 0.63713462 0.50000000 0.36286538 1.0 0.62570674 0.50000000 0.37429326 1.0 0.61427885 0.50000000 0.38572115 1.0 0.60285097 0.50000000 0.39714903 1.0 0.59142308 0.50000000 0.40857692 1.0 0.57999520 0.50000000 0.42000480 1.0 0.56856731 0.50000000 0.43143269 1.0 0.55713943 0.50000000 0.44286057 1.0 0.54571154 0.50000000 0.45428846 1.0 0.53428366 0.50000000 0.46571634 1.0 0.52285577 0.50000000 0.47714423 1.0 0.51142789 0.50000000 0.48857211 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48214286 0.48214286 0.48214286 1.0 0.46428571 0.46428571 0.46428571 1.0 0.44642857 0.44642857 0.44642857 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41071429 0.41071429 0.41071429 1.0 0.39285714 0.39285714 0.39285714 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35714286 0.35714286 0.35714286 1.0 0.33928571 0.33928571 0.33928571 1.0 0.32142857 0.32142857 0.32142857 1.0 0.30357143 0.30357143 0.30357143 1.0 0.28571429 0.28571429 0.28571429 1.0 0.26785714 0.26785714 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23214286 0.23214286 0.23214286 1.0 0.21428571 0.21428571 0.21428571 1.0 0.19642857 0.19642857 0.19642857 1.0 0.17857143 0.17857143 0.17857143 1.0 0.16071429 0.16071429 0.16071429 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10714286 0.10714286 0.10714286 1.0 0.08928571 0.08928571 0.08928571 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05357143 0.05357143 0.05357143 1.0 0.03571429 0.03571429 0.03571429 1.0 0.01785714 0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01151537 -0.00000000 -0.01151537 1.0 0.02303074 -0.00000000 -0.02303074 1.0 0.03454611 0.00000000 -0.03454611 1.0 0.04606148 -0.00000000 -0.04606148 1.0 0.05757685 -0.00000000 -0.05757685 1.0 0.06909222 0.00000000 -0.06909222 1.0 0.08060759 -0.00000000 -0.08060759 1.0 0.09212296 -0.00000000 -0.09212296 1.0 0.10363833 -0.00000000 -0.10363833 1.0 0.11515370 -0.00000000 -0.11515370 1.0 0.12666907 -0.00000000 -0.12666907 1.0 0.13818444 0.00000000 -0.13818444 1.0 0.14969981 -0.00000000 -0.14969981 1.0 0.16121518 -0.00000000 -0.16121518 1.0 0.17273055 -0.00000000 -0.17273055 1.0 0.18424592 -0.00000000 -0.18424592 1.0 0.19576129 -0.00000000 -0.19576129 1.0 0.20727666 -0.00000000 -0.20727666 1.0 0.21879203 -0.00000000 -0.21879203 1.0 0.23030740 -0.00000000 -0.23030740 1.0 0.24182277 -0.00000000 -0.24182277 1.0 0.25333814 -0.00000000 -0.25333814 1.0 0.26485351 0.00000000 -0.26485351 1.0 0.27636888 0.00000000 -0.27636888 1.0 0.28788425 -0.00000000 -0.28788425 1.0 0.29939962 -0.00000000 -0.29939962 1.0 0.31091498 -0.00000000 -0.31091498 1.0 0.32243035 -0.00000000 -0.32243035 1.0 0.33394572 -0.00000000 -0.33394572 1.0 0.34546109 -0.00000000 -0.34546109 1.0 0.35697646 -0.00000000 -0.35697646 1.0 0.36849183 -0.00000000 -0.36849183 1.0 0.38000720 -0.00000000 -0.38000720 1.0 0.61999280 0.38000720 0.00000000 1.0 0.60908436 0.39091564 0.00000000 1.0 0.59817592 0.40182408 0.00000000 1.0 0.58726749 0.41273251 0.00000000 1.0 0.57635905 0.42364095 0.00000000 1.0 0.56545062 0.43454938 0.00000000 1.0 0.55454218 0.44545782 0.00000000 1.0 0.54363374 0.45636626 0.00000000 1.0 0.53272531 0.46727469 0.00000000 1.0 0.52181687 0.47818313 0.00000000 1.0 0.51090844 0.48909156 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50999940 0.50999940 0.02166787 1.0 0.51999880 0.51999880 0.04333573 1.0 0.52999820 0.52999820 0.06500360 1.0 0.53999760 0.53999760 0.08667147 1.0 0.54999700 0.54999700 0.10833934 1.0 0.55999640 0.55999640 0.13000720 1.0 0.56999580 0.56999580 0.15167507 1.0 0.57999520 0.57999520 0.17334294 1.0 0.58999460 0.58999460 0.19501081 1.0 0.59999400 0.59999400 0.21667867 1.0 0.60999340 0.60999340 0.23834654 1.0 0.61999280 0.61999280 0.26001441 1.0 0.61999280 0.61999280 0.26001441 1.0 0.61332653 0.61332653 0.27334694 1.0 0.60666026 0.60666026 0.28667947 1.0 0.59999400 0.59999400 0.30001201 1.0 0.59332773 0.59332773 0.31334454 1.0 0.58666146 0.58666146 0.32667707 1.0 0.57999520 0.57999520 0.34000961 1.0 0.57332893 0.57332893 0.35334214 1.0 0.56666266 0.56666266 0.36667467 1.0 0.55999640 0.55999640 0.38000720 1.0 0.55333013 0.55333013 0.39333974 1.0 0.54666387 0.54666387 0.40667227 1.0 0.53999760 0.53999760 0.42000480 1.0 0.53333133 0.53333133 0.43333734 1.0 0.52666507 0.52666507 0.44666987 1.0 0.51999880 0.51999880 0.46000240 1.0 0.51333253 0.51333253 0.47333493 1.0 0.50666627 0.50666627 0.48666747 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51199928 0.01900036 0.01900036 1.0 0.52399856 0.03800072 0.03800072 1.0 0.53599784 0.05700108 0.05700108 1.0 0.54799712 0.07600144 0.07600144 1.0 0.55999640 0.09500180 0.09500180 1.0 0.57199568 0.11400216 0.11400216 1.0 0.58399496 0.13300252 0.13300252 1.0 0.59599424 0.15200288 0.15200288 1.0 0.60799352 0.17100324 0.17100324 1.0 0.61999280 0.19000360 0.19000360 1.0 0.63199208 0.20900396 0.20900396 1.0 0.64399136 0.22800432 0.22800432 1.0 0.65599064 0.24700468 0.24700468 1.0 0.66798991 0.26600504 0.26600504 1.0 0.67998919 0.28500540 0.28500540 1.0 0.69198847 0.30400576 0.30400576 1.0 0.70398775 0.32300612 0.32300612 1.0 0.71598703 0.34200648 0.34200648 1.0 0.72798631 0.36100684 0.36100684 1.0 0.73998559 0.38000720 0.38000720 1.0