! Pwscf input file created with ciftopw.py ! Compound: WCl3 &control calculation = 'bands' prefix = 'WCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1429278905919951 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3552147919716501 celldm(5) = -0.3552147919716501 celldm(6) = -0.3552147919716501 nat = 24 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 189 0.00000000 0.00000000 0.00000000 1.0 0.01475781 -0.02524219 0.01475781 1.0 0.02951562 -0.05048438 0.02951562 1.0 0.04427342 -0.07572658 0.04427342 1.0 0.05903123 -0.10096877 0.05903123 1.0 0.07378904 -0.12621096 0.07378904 1.0 0.08854685 -0.15145315 0.08854685 1.0 0.10330466 -0.17669534 0.10330466 1.0 0.11806247 -0.20193753 0.11806247 1.0 0.13282027 -0.22717973 0.13282027 1.0 0.14757808 -0.25242192 0.14757808 1.0 0.16233589 -0.27766411 0.16233589 1.0 0.17709370 -0.30290630 0.17709370 1.0 0.19185151 -0.32814849 0.19185151 1.0 0.20660932 -0.35339068 0.20660932 1.0 0.22136712 -0.37863288 0.22136712 1.0 0.23612493 -0.40387507 0.23612493 1.0 0.25088274 -0.42911726 0.25088274 1.0 0.26564055 -0.45435945 0.26564055 1.0 0.28039836 -0.47960164 0.28039836 1.0 0.29515616 -0.50484384 0.29515616 1.0 0.30991397 -0.53008603 0.30991397 1.0 0.32467178 -0.55532822 0.32467178 1.0 0.33942959 -0.58057041 0.33942959 1.0 0.35418740 -0.60581260 0.35418740 1.0 0.36894521 -0.63105479 0.36894521 1.0 0.36894521 -0.63105479 0.36894521 1.0 0.37768219 -0.62231781 0.37768219 1.0 0.38641918 -0.61358082 0.38641918 1.0 0.39515616 -0.60484384 0.39515616 1.0 0.40389315 -0.59610685 0.40389315 1.0 0.41263014 -0.58736986 0.41263014 1.0 0.42136712 -0.57863288 0.42136712 1.0 0.43010411 -0.56989589 0.43010411 1.0 0.43884110 -0.56115890 0.43884110 1.0 0.44757808 -0.55242192 0.44757808 1.0 0.45631507 -0.54368493 0.45631507 1.0 0.46505205 -0.53494795 0.46505205 1.0 0.47378904 -0.52621096 0.47378904 1.0 0.48252603 -0.51747397 0.48252603 1.0 0.49126301 -0.50873699 0.49126301 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48991886 -0.47161960 0.48991886 1.0 0.47983772 -0.44323920 0.47983772 1.0 0.46975659 -0.41485880 0.46975659 1.0 0.45967545 -0.38647840 0.45967545 1.0 0.44959431 -0.35809800 0.44959431 1.0 0.43951317 -0.32971760 0.43951317 1.0 0.42943203 -0.30133720 0.42943203 1.0 0.41935090 -0.27295680 0.41935090 1.0 0.40926976 -0.24457640 0.40926976 1.0 0.39918862 -0.21619600 0.39918862 1.0 0.38910748 -0.18781560 0.38910748 1.0 0.37902634 -0.15943519 0.37902634 1.0 0.36894521 -0.13105479 0.36894521 1.0 0.35886407 -0.10267439 0.35886407 1.0 0.34878293 -0.07429399 0.34878293 1.0 0.33870179 -0.04591359 0.33870179 1.0 0.32862065 -0.01753319 0.32862065 1.0 0.31853952 0.01084721 0.31853952 1.0 0.30845838 0.03922761 0.30845838 1.0 0.29837724 0.06760801 0.29837724 1.0 0.28829610 0.09598841 0.28829610 1.0 0.27821496 0.12436881 0.27821496 1.0 0.26813383 0.15274921 0.26813383 1.0 0.25805269 0.18112961 0.25805269 1.0 0.24797155 0.20951001 0.24797155 1.0 0.23789041 0.23789041 0.23789041 1.0 0.23789041 0.23789041 0.23789041 1.0 0.22907966 0.22907966 0.22907966 1.0 0.22026890 0.22026890 0.22026890 1.0 0.21145814 0.21145814 0.21145814 1.0 0.20264739 0.20264739 0.20264739 1.0 0.19383663 0.19383663 0.19383663 1.0 0.18502588 0.18502588 0.18502588 1.0 0.17621512 0.17621512 0.17621512 1.0 0.16740436 0.16740436 0.16740436 1.0 0.15859361 0.15859361 0.15859361 1.0 0.14978285 0.14978285 0.14978285 1.0 0.14097210 0.14097210 0.14097210 1.0 0.13216134 0.13216134 0.13216134 1.0 0.12335058 0.12335058 0.12335058 1.0 0.11453983 0.11453983 0.11453983 1.0 0.10572907 0.10572907 0.10572907 1.0 0.09691832 0.09691832 0.09691832 1.0 0.08810756 0.08810756 0.08810756 1.0 0.07929680 0.07929680 0.07929680 1.0 0.07048605 0.07048605 0.07048605 1.0 0.06167529 0.06167529 0.06167529 1.0 0.05286454 0.05286454 0.05286454 1.0 0.04405378 0.04405378 0.04405378 1.0 0.03524302 0.03524302 0.03524302 1.0 0.02643227 0.02643227 0.02643227 1.0 0.01762151 0.01762151 0.01762151 1.0 0.00881076 0.00881076 0.00881076 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 0.51008114 -0.48991886 -0.02838040 1.0 0.52016228 -0.47983772 -0.05676080 1.0 0.53024341 -0.46975659 -0.08514120 1.0 0.54032455 -0.45967545 -0.11352160 1.0 0.55040569 -0.44959431 -0.14190200 1.0 0.56048683 -0.43951317 -0.17028240 1.0 0.57056797 -0.42943203 -0.19866280 1.0 0.58064910 -0.41935090 -0.22704320 1.0 0.59073024 -0.40926976 -0.25542360 1.0 0.60081138 -0.39918862 -0.28380400 1.0 0.61089252 -0.38910748 -0.31218440 1.0 0.62097366 -0.37902634 -0.34056481 1.0 0.63105479 -0.36894521 -0.36894521 1.0 0.63105479 -0.36894521 -0.36894521 1.0 0.63979178 -0.36020822 -0.36020822 1.0 0.64852877 -0.35147123 -0.35147123 1.0 0.65726575 -0.34273425 -0.34273425 1.0 0.66600274 -0.33399726 -0.33399726 1.0 0.67473973 -0.32526027 -0.32526027 1.0 0.68347671 -0.31652329 -0.31652329 1.0 0.69221370 -0.30778630 -0.30778630 1.0 0.70095068 -0.29904932 -0.29904932 1.0 0.70968767 -0.29031233 -0.29031233 1.0 0.71842466 -0.28157534 -0.28157534 1.0 0.72716164 -0.27283836 -0.27283836 1.0 0.73589863 -0.26410137 -0.26410137 1.0 0.74463562 -0.25536438 -0.25536438 1.0 0.75337260 -0.24662740 -0.24662740 1.0 0.76210959 -0.23789041 -0.23789041 1.0 0.76210959 -0.23789041 -0.23789041 1.0 0.74463562 -0.22203105 -0.22203105 1.0 0.72716164 -0.20617169 -0.20617169 1.0 0.70968767 -0.19031233 -0.19031233 1.0 0.69221370 -0.17445297 -0.17445297 1.0 0.67473973 -0.15859361 -0.15859361 1.0 0.65726575 -0.14273425 -0.14273425 1.0 0.63979178 -0.12687489 -0.12687489 1.0 0.62231781 -0.11101553 -0.11101553 1.0 0.60484384 -0.09515616 -0.09515616 1.0 0.58736986 -0.07929680 -0.07929680 1.0 0.56989589 -0.06343744 -0.06343744 1.0 0.55242192 -0.04757808 -0.04757808 1.0 0.53494795 -0.03171872 -0.03171872 1.0 0.51747397 -0.01585936 -0.01585936 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.02272727 0.02272727 1.0 0.50000000 -0.04545455 0.04545455 1.0 0.50000000 -0.06818182 0.06818182 1.0 0.50000000 -0.09090909 0.09090909 1.0 0.50000000 -0.11363636 0.11363636 1.0 0.50000000 -0.13636364 0.13636364 1.0 0.50000000 -0.15909091 0.15909091 1.0 0.50000000 -0.18181818 0.18181818 1.0 0.50000000 -0.20454545 0.20454545 1.0 0.50000000 -0.22727273 0.22727273 1.0 0.50000000 -0.25000000 0.25000000 1.0 0.50000000 -0.27272727 0.27272727 1.0 0.50000000 -0.29545455 0.29545455 1.0 0.50000000 -0.31818182 0.31818182 1.0 0.50000000 -0.34090909 0.34090909 1.0 0.50000000 -0.36363636 0.36363636 1.0 0.50000000 -0.38636364 0.38636364 1.0 0.50000000 -0.40909091 0.40909091 1.0 0.50000000 -0.43181818 0.43181818 1.0 0.50000000 -0.45454545 0.45454545 1.0 0.50000000 -0.47727273 0.47727273 1.0 0.50000000 -0.50000000 0.50000000 1.0