! Pwscf input file created with ciftopw.py ! Compound: CsS &control calculation = 'bands' prefix = 'CsS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3146036978906039 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7603173003295431 celldm(5) = -0.7603173003295431 celldm(6) = 0.5206346006590861 nat = 4 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 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 -0.01125858 0.01125858 0.50000000 1.0 -0.02251717 0.02251717 0.50000000 1.0 -0.03377575 0.03377575 0.50000000 1.0 -0.04503434 0.04503434 0.50000000 1.0 -0.05629292 0.05629292 0.50000000 1.0 -0.06755151 0.06755151 0.50000000 1.0 -0.07881009 0.07881009 0.50000000 1.0 -0.07881009 0.07881009 0.50000000 1.0 -0.08758488 0.08758488 0.49122521 1.0 -0.09635967 0.09635967 0.48245042 1.0 -0.10513446 0.10513446 0.47367563 1.0 -0.11390925 0.11390925 0.46490084 1.0 -0.12268404 0.12268404 0.45612605 1.0 -0.13145883 0.13145883 0.44735126 1.0 -0.14023362 0.14023362 0.43857647 1.0 -0.14900841 0.14900841 0.42980168 1.0 -0.15778320 0.15778320 0.42102689 1.0 -0.16655799 0.16655799 0.41225210 1.0 -0.17533278 0.17533278 0.40347731 1.0 -0.18410757 0.18410757 0.39470252 1.0 -0.19288236 0.19288236 0.38592773 1.0 -0.20165715 0.20165715 0.37715294 1.0 -0.21043194 0.21043194 0.36837815 1.0 -0.21920673 0.21920673 0.35960336 1.0 -0.22798152 0.22798152 0.35082857 1.0 -0.23675631 0.23675631 0.34205378 1.0 -0.24553110 0.24553110 0.33327899 1.0 -0.25430589 0.25430589 0.32450420 1.0 -0.26308068 0.26308068 0.31572941 1.0 -0.27185547 0.27185547 0.30695462 1.0 -0.28063026 0.28063026 0.29817983 1.0 -0.28940505 0.28940505 0.28940505 1.0 -0.28940505 0.28940505 0.28940505 1.0 -0.28063520 0.28063520 0.28063520 1.0 -0.27186535 0.27186535 0.27186535 1.0 -0.26309550 0.26309550 0.26309550 1.0 -0.25432565 0.25432565 0.25432565 1.0 -0.24555580 0.24555580 0.24555580 1.0 -0.23678595 0.23678595 0.23678595 1.0 -0.22801610 0.22801610 0.22801610 1.0 -0.21924625 0.21924625 0.21924625 1.0 -0.21047640 0.21047640 0.21047640 1.0 -0.20170655 0.20170655 0.20170655 1.0 -0.19293670 0.19293670 0.19293670 1.0 -0.18416685 0.18416685 0.18416685 1.0 -0.17539700 0.17539700 0.17539700 1.0 -0.16662715 0.16662715 0.16662715 1.0 -0.15785730 0.15785730 0.15785730 1.0 -0.14908745 0.14908745 0.14908745 1.0 -0.14031760 0.14031760 0.14031760 1.0 -0.13154775 0.13154775 0.13154775 1.0 -0.12277790 0.12277790 0.12277790 1.0 -0.11400805 0.11400805 0.11400805 1.0 -0.10523820 0.10523820 0.10523820 1.0 -0.09646835 0.09646835 0.09646835 1.0 -0.08769850 0.08769850 0.08769850 1.0 -0.07892865 0.07892865 0.07892865 1.0 -0.07015880 0.07015880 0.07015880 1.0 -0.06138895 0.06138895 0.06138895 1.0 -0.05261910 0.05261910 0.05261910 1.0 -0.04384925 0.04384925 0.04384925 1.0 -0.03507940 0.03507940 0.03507940 1.0 -0.02630955 0.02630955 0.02630955 1.0 -0.01753970 0.01753970 0.01753970 1.0 -0.00876985 0.00876985 0.00876985 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 -0.02173913 1.0 0.04347826 0.04347826 -0.04347826 1.0 0.06521739 0.06521739 -0.06521739 1.0 0.08695652 0.08695652 -0.08695652 1.0 0.10869565 0.10869565 -0.10869565 1.0 0.13043478 0.13043478 -0.13043478 1.0 0.15217391 0.15217391 -0.15217391 1.0 0.17391304 0.17391304 -0.17391304 1.0 0.19565217 0.19565217 -0.19565217 1.0 0.21739130 0.21739130 -0.21739130 1.0 0.23913043 0.23913043 -0.23913043 1.0 0.26086957 0.26086957 -0.26086957 1.0 0.28260870 0.28260870 -0.28260870 1.0 0.30434783 0.30434783 -0.30434783 1.0 0.32608696 0.32608696 -0.32608696 1.0 0.34782609 0.34782609 -0.34782609 1.0 0.36956522 0.36956522 -0.36956522 1.0 0.39130435 0.39130435 -0.39130435 1.0 0.41304348 0.41304348 -0.41304348 1.0 0.43478261 0.43478261 -0.43478261 1.0 0.45652174 0.45652174 -0.45652174 1.0 0.47826087 0.47826087 -0.47826087 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49122521 0.50877479 -0.49122521 1.0 0.48245042 0.51754958 -0.48245042 1.0 0.47367563 0.52632437 -0.47367563 1.0 0.46490084 0.53509916 -0.46490084 1.0 0.45612605 0.54387395 -0.45612605 1.0 0.44735126 0.55264874 -0.44735126 1.0 0.43857647 0.56142353 -0.43857647 1.0 0.42980168 0.57019832 -0.42980168 1.0 0.42102689 0.57897311 -0.42102689 1.0 0.41225210 0.58774790 -0.41225210 1.0 0.40347731 0.59652269 -0.40347731 1.0 0.39470252 0.60529748 -0.39470252 1.0 0.38592773 0.61407227 -0.38592773 1.0 0.37715294 0.62284706 -0.37715294 1.0 0.36837815 0.63162185 -0.36837815 1.0 0.35960336 0.64039664 -0.35960336 1.0 0.35082857 0.64917143 -0.35082857 1.0 0.34205378 0.65794622 -0.34205378 1.0 0.33327899 0.66672101 -0.33327899 1.0 0.32450420 0.67549580 -0.32450420 1.0 0.31572941 0.68427059 -0.31572941 1.0 0.30695462 0.69304538 -0.30695462 1.0 0.29817983 0.70182017 -0.29817983 1.0 0.28940505 0.71059495 -0.28940505 1.0 0.28940505 0.71059495 -0.28940505 1.0 0.26528796 0.69304538 -0.26528796 1.0 0.24117087 0.67549580 -0.24117087 1.0 0.21705378 0.65794622 -0.21705378 1.0 0.19293670 0.64039664 -0.19293670 1.0 0.16881961 0.62284706 -0.16881961 1.0 0.14470252 0.60529748 -0.14470252 1.0 0.12058544 0.58774790 -0.12058544 1.0 0.09646835 0.57019832 -0.09646835 1.0 0.07235126 0.55264874 -0.07235126 1.0 0.04823417 0.53509916 -0.04823417 1.0 0.02411709 0.51754958 -0.02411709 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 0.26923077 0.26923077 0.22470692 1.0 0.28846154 0.28846154 0.19941383 1.0 0.30769231 0.30769231 0.17412075 1.0 0.32692308 0.32692308 0.14882766 1.0 0.34615385 0.34615385 0.12353458 1.0 0.36538462 0.36538462 0.09824150 1.0 0.38461538 0.38461538 0.07294841 1.0 0.40384615 0.40384615 0.04765533 1.0 0.42307692 0.42307692 0.02236225 1.0 0.44230769 0.44230769 -0.00293084 1.0 0.46153846 0.46153846 -0.02822392 1.0 0.48076923 0.48076923 -0.05351701 1.0 0.50000000 0.50000000 -0.07881009 1.0 0.50000000 0.50000000 -0.07881009 1.0 0.50000000 0.50000000 -0.09119803 1.0 0.50000000 0.50000000 -0.10358597 1.0 0.50000000 0.50000000 -0.11597391 1.0 0.50000000 0.50000000 -0.12836184 1.0 0.50000000 0.50000000 -0.14074978 1.0 0.50000000 0.50000000 -0.15313772 1.0 0.50000000 0.50000000 -0.16552566 1.0 0.50000000 0.50000000 -0.17791360 1.0 0.50000000 0.50000000 -0.19030154 1.0 0.50000000 0.50000000 -0.20268948 1.0 0.50000000 0.50000000 -0.21507741 1.0 0.50000000 0.50000000 -0.22746535 1.0 0.50000000 0.50000000 -0.23985329 1.0 0.50000000 0.50000000 -0.25224123 1.0 0.50000000 0.50000000 -0.26462917 1.0 0.50000000 0.50000000 -0.27701711 1.0 0.50000000 0.50000000 -0.28940505 1.0 0.50000000 0.50000000 -0.30179298 1.0 0.50000000 0.50000000 -0.31418092 1.0 0.50000000 0.50000000 -0.32656886 1.0 0.50000000 0.50000000 -0.33895680 1.0 0.50000000 0.50000000 -0.35134474 1.0 0.50000000 0.50000000 -0.36373268 1.0 0.50000000 0.50000000 -0.37612061 1.0 0.50000000 0.50000000 -0.38850855 1.0 0.50000000 0.50000000 -0.40089649 1.0 0.50000000 0.50000000 -0.41328443 1.0 0.50000000 0.50000000 -0.42567237 1.0 0.50000000 0.50000000 -0.43806031 1.0 0.50000000 0.50000000 -0.45044825 1.0 0.50000000 0.50000000 -0.46283618 1.0 0.50000000 0.50000000 -0.47522412 1.0 0.50000000 0.50000000 -0.48761206 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.02083333 0.02083333 0.47916667 1.0 0.04166667 0.04166667 0.45833333 1.0 0.06250000 0.06250000 0.43750000 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10416667 0.10416667 0.39583333 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14583333 0.14583333 0.35416667 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22916667 0.22916667 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0