! Pwscf input file created with ciftopw.py ! Compound: RbCrCl3 &control calculation = 'bands' prefix = 'RbCrCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1975859058314811 celldm(2) = 1.0000000000000000 celldm(3) = 1.7809629745085691 celldm(4) = 0.0595681178745827 celldm(5) = 0.0595681178745827 celldm(6) = 0.5031254887784853 nat = 20 ntyp = 3 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.12962963 0.12962963 0.00000000 1.0 0.14814815 0.14814815 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.18518519 0.18518519 0.00000000 1.0 0.20370370 0.20370370 0.00000000 1.0 0.22222222 0.22222222 0.00000000 1.0 0.24074074 0.24074074 0.00000000 1.0 0.25925926 0.25925926 0.00000000 1.0 0.27777778 0.27777778 0.00000000 1.0 0.29629630 0.29629630 0.00000000 1.0 0.31481481 0.31481481 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.35185185 0.35185185 0.00000000 1.0 0.37037037 0.37037037 0.00000000 1.0 0.38888889 0.38888889 0.00000000 1.0 0.40740741 0.40740741 0.00000000 1.0 0.42592593 0.42592593 0.00000000 1.0 0.44444444 0.44444444 0.00000000 1.0 0.46296296 0.46296296 0.00000000 1.0 0.48148148 0.48148148 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50131191 0.50131191 0.03922349 1.0 0.50262383 0.50262383 0.07844698 1.0 0.50393574 0.50393574 0.11767046 1.0 0.50524765 0.50524765 0.15689395 1.0 0.50655957 0.50655957 0.19611744 1.0 0.50787148 0.50787148 0.23534093 1.0 0.50918339 0.50918339 0.27456442 1.0 0.51049531 0.51049531 0.31378790 1.0 0.51180722 0.51180722 0.35301139 1.0 0.51311913 0.51311913 0.39223488 1.0 0.51443105 0.51443105 0.43145837 1.0 0.51443105 0.51443105 0.43145837 1.0 0.50721552 0.50721552 0.46572918 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51078263 0.48921737 0.50000000 1.0 0.52156527 0.47843473 0.50000000 1.0 0.53234790 0.46765210 0.50000000 1.0 0.54313053 0.45686947 0.50000000 1.0 0.55391317 0.44608683 0.50000000 1.0 0.56469580 0.43530420 0.50000000 1.0 0.57547843 0.42452157 0.50000000 1.0 0.58626107 0.41373893 0.50000000 1.0 0.59704370 0.40295630 0.50000000 1.0 0.60782634 0.39217366 0.50000000 1.0 0.61860897 0.38139103 0.50000000 1.0 0.62939160 0.37060840 0.50000000 1.0 0.64017424 0.35982576 0.50000000 1.0 0.65095687 0.34904313 0.50000000 1.0 0.66173950 0.33826050 0.50000000 1.0 0.67252214 0.32747786 0.50000000 1.0 0.32747786 -0.32747786 0.50000000 1.0 0.31656193 -0.31656193 0.50000000 1.0 0.30564601 -0.30564601 0.50000000 1.0 0.29473008 -0.29473008 0.50000000 1.0 0.28381415 -0.28381415 0.50000000 1.0 0.27289822 -0.27289822 0.50000000 1.0 0.26198229 -0.26198229 0.50000000 1.0 0.25106636 -0.25106636 0.50000000 1.0 0.24015043 -0.24015043 0.50000000 1.0 0.22923450 -0.22923450 0.50000000 1.0 0.21831858 -0.21831858 0.50000000 1.0 0.20740265 -0.20740265 0.50000000 1.0 0.19648672 -0.19648672 0.50000000 1.0 0.18557079 -0.18557079 0.50000000 1.0 0.17465486 -0.17465486 0.50000000 1.0 0.16373893 -0.16373893 0.50000000 1.0 0.15282300 -0.15282300 0.50000000 1.0 0.14190707 -0.14190707 0.50000000 1.0 0.13099115 -0.13099115 0.50000000 1.0 0.12007522 -0.12007522 0.50000000 1.0 0.10915929 -0.10915929 0.50000000 1.0 0.09824336 -0.09824336 0.50000000 1.0 0.08732743 -0.08732743 0.50000000 1.0 0.07641150 -0.07641150 0.50000000 1.0 0.06549557 -0.06549557 0.50000000 1.0 0.05457964 -0.05457964 0.50000000 1.0 0.04366372 -0.04366372 0.50000000 1.0 0.03274779 -0.03274779 0.50000000 1.0 0.02183186 -0.02183186 0.50000000 1.0 0.01091593 -0.01091593 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01867573 0.01867573 0.50263622 1.0 0.03735146 0.03735146 0.50527243 1.0 0.05602719 0.05602719 0.50790865 1.0 0.07470292 0.07470292 0.51054487 1.0 0.09337864 0.09337864 0.51318108 1.0 0.11205437 0.11205437 0.51581730 1.0 0.13073010 0.13073010 0.51845352 1.0 0.14940583 0.14940583 0.52108973 1.0 0.16808156 0.16808156 0.52372595 1.0 0.18675729 0.18675729 0.52636217 1.0 0.20543302 0.20543302 0.52899838 1.0 0.22410875 0.22410875 0.53163460 1.0 0.24278448 0.24278448 0.53427082 1.0 0.26146020 0.26146020 0.53690703 1.0 0.28013593 0.28013593 0.53954325 1.0 0.29881166 0.29881166 0.54217947 1.0 0.31748739 0.31748739 0.54481568 1.0 0.33616312 0.33616312 0.54745190 1.0 0.35483885 0.35483885 0.55008811 1.0 0.37351458 0.37351458 0.55272433 1.0 0.39219031 0.39219031 0.55536055 1.0 0.41086604 0.41086604 0.55799676 1.0 0.42954176 0.42954176 0.56063298 1.0 0.44821749 0.44821749 0.56326920 1.0 0.46689322 0.46689322 0.56590541 1.0 0.48556895 0.48556895 0.56854163 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51043548 0.48956452 0.00000000 1.0 0.52087097 0.47912903 0.00000000 1.0 0.53130645 0.46869355 0.00000000 1.0 0.54174194 0.45825806 0.00000000 1.0 0.55217742 0.44782258 0.00000000 1.0 0.56261291 0.43738709 0.00000000 1.0 0.57304839 0.42695161 0.00000000 1.0 0.58348388 0.41651612 0.00000000 1.0 0.59391936 0.40608064 0.00000000 1.0 0.60435485 0.39564515 0.00000000 1.0 0.61479033 0.38520967 0.00000000 1.0 0.62522582 0.37477418 0.00000000 1.0 0.63566130 0.36433870 0.00000000 1.0 0.64609679 0.35390321 0.00000000 1.0 0.65653227 0.34346773 0.00000000 1.0 0.66696775 0.33303225 0.00000000 1.0 0.33303225 -0.33303225 0.00000000 1.0 0.32228927 -0.32228927 0.00000000 1.0 0.31154629 -0.31154629 0.00000000 1.0 0.30080332 -0.30080332 0.00000000 1.0 0.29006034 -0.29006034 0.00000000 1.0 0.27931737 -0.27931737 0.00000000 1.0 0.26857439 -0.26857439 0.00000000 1.0 0.25783142 -0.25783142 0.00000000 1.0 0.24708844 -0.24708844 0.00000000 1.0 0.23634546 -0.23634546 0.00000000 1.0 0.22560249 -0.22560249 0.00000000 1.0 0.21485951 -0.21485951 0.00000000 1.0 0.20411654 -0.20411654 0.00000000 1.0 0.19337356 -0.19337356 0.00000000 1.0 0.18263059 -0.18263059 0.00000000 1.0 0.17188761 -0.17188761 0.00000000 1.0 0.16114463 -0.16114463 0.00000000 1.0 0.15040166 -0.15040166 0.00000000 1.0 0.13965868 -0.13965868 0.00000000 1.0 0.12891571 -0.12891571 0.00000000 1.0 0.11817273 -0.11817273 0.00000000 1.0 0.10742976 -0.10742976 0.00000000 1.0 0.09668678 -0.09668678 0.00000000 1.0 0.08594381 -0.08594381 0.00000000 1.0 0.07520083 -0.07520083 0.00000000 1.0 0.06445785 -0.06445785 0.00000000 1.0 0.05371488 -0.05371488 0.00000000 1.0 0.04297190 -0.04297190 0.00000000 1.0 0.03222893 -0.03222893 0.00000000 1.0 0.02148595 -0.02148595 0.00000000 1.0 0.01074298 -0.01074298 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 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 0.50000000 1.0 0.48275862 0.00000000 0.48275862 1.0 0.46551724 0.00000000 0.46551724 1.0 0.44827586 0.00000000 0.44827586 1.0 0.43103448 -0.00000000 0.43103448 1.0 0.41379310 0.00000000 0.41379310 1.0 0.39655172 -0.00000000 0.39655172 1.0 0.37931034 -0.00000000 0.37931034 1.0 0.36206897 0.00000000 0.36206897 1.0 0.34482759 -0.00000000 0.34482759 1.0 0.32758621 0.00000000 0.32758621 1.0 0.31034483 -0.00000000 0.31034483 1.0 0.29310345 -0.00000000 0.29310345 1.0 0.27586207 0.00000000 0.27586207 1.0 0.25862069 -0.00000000 0.25862069 1.0 0.24137931 -0.00000000 0.24137931 1.0 0.22413793 0.00000000 0.22413793 1.0 0.20689655 -0.00000000 0.20689655 1.0 0.18965517 -0.00000000 0.18965517 1.0 0.17241379 -0.00000000 0.17241379 1.0 0.15517241 0.00000000 0.15517241 1.0 0.13793103 0.00000000 0.13793103 1.0 0.12068966 0.00000000 0.12068966 1.0 0.10344828 0.00000000 0.10344828 1.0 0.08620690 0.00000000 0.08620690 1.0 0.06896552 -0.00000000 0.06896552 1.0 0.05172414 0.00000000 0.05172414 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0