! Pwscf input file created with ciftopw.py ! Compound: CsYCdSe3 &control calculation = 'bands' prefix = 'CsYCdSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4740317024754450 celldm(2) = 1.0000000000000000 celldm(3) = 1.3511500927293825 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8660306102533558 nat = 12 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.00669871 0.00669871 0.00000000 1.0 0.01339742 0.01339742 0.00000000 1.0 0.02009613 0.02009613 0.00000000 1.0 0.02679484 0.02679484 0.00000000 1.0 0.03349356 0.03349356 0.00000000 1.0 0.04019227 0.04019227 0.00000000 1.0 0.04689098 0.04689098 0.00000000 1.0 0.05358969 0.05358969 0.00000000 1.0 0.06028840 0.06028840 0.00000000 1.0 0.06698711 0.06698711 0.00000000 1.0 0.07368582 0.07368582 0.00000000 1.0 0.08038453 0.08038453 0.00000000 1.0 0.08708324 0.08708324 0.00000000 1.0 0.09378196 0.09378196 0.00000000 1.0 0.10048067 0.10048067 0.00000000 1.0 0.10717938 0.10717938 0.00000000 1.0 0.11387809 0.11387809 0.00000000 1.0 0.12057680 0.12057680 0.00000000 1.0 0.12727551 0.12727551 0.00000000 1.0 0.13397422 0.13397422 0.00000000 1.0 0.14067293 0.14067293 0.00000000 1.0 0.14737164 0.14737164 0.00000000 1.0 0.15407036 0.15407036 0.00000000 1.0 0.16076907 0.16076907 0.00000000 1.0 0.16746778 0.16746778 0.00000000 1.0 0.17416649 0.17416649 0.00000000 1.0 0.18086520 0.18086520 0.00000000 1.0 0.18756391 0.18756391 0.00000000 1.0 0.19426262 0.19426262 0.00000000 1.0 0.20096133 0.20096133 0.00000000 1.0 0.20766004 0.20766004 0.00000000 1.0 0.21435876 0.21435876 0.00000000 1.0 0.22105747 0.22105747 0.00000000 1.0 0.22775618 0.22775618 0.00000000 1.0 0.23445489 0.23445489 0.00000000 1.0 0.24115360 0.24115360 0.00000000 1.0 0.24785231 0.24785231 0.00000000 1.0 0.25455102 0.25455102 0.00000000 1.0 0.26124973 0.26124973 0.00000000 1.0 0.26794844 0.26794844 0.00000000 1.0 0.26794844 0.26794844 0.00000000 1.0 0.24358950 0.28904404 0.00000000 1.0 0.21923055 0.31013964 0.00000000 1.0 0.19487160 0.33123523 0.00000000 1.0 0.17051265 0.35233083 0.00000000 1.0 0.14615370 0.37342642 0.00000000 1.0 0.12179475 0.39452202 0.00000000 1.0 0.09743580 0.41561762 0.00000000 1.0 0.07307685 0.43671321 0.00000000 1.0 0.04871790 0.45780881 0.00000000 1.0 0.02435895 0.47890440 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03333333 1.0 -0.00000000 0.50000000 0.06666667 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.13333333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.23333333 1.0 0.00000000 0.50000000 0.26666667 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36666667 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.43333333 1.0 0.00000000 0.50000000 0.46666667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02435895 0.47890440 0.50000000 1.0 0.04871790 0.45780881 0.50000000 1.0 0.07307685 0.43671321 0.50000000 1.0 0.09743580 0.41561762 0.50000000 1.0 0.12179475 0.39452202 0.50000000 1.0 0.14615370 0.37342642 0.50000000 1.0 0.17051265 0.35233083 0.50000000 1.0 0.19487160 0.33123523 0.50000000 1.0 0.21923055 0.31013964 0.50000000 1.0 0.24358950 0.28904404 0.50000000 1.0 0.26794844 0.26794844 0.50000000 1.0 0.26794844 0.26794844 0.50000000 1.0 0.26124973 0.26124973 0.50000000 1.0 0.25455102 0.25455102 0.50000000 1.0 0.24785231 0.24785231 0.50000000 1.0 0.24115360 0.24115360 0.50000000 1.0 0.23445489 0.23445489 0.50000000 1.0 0.22775618 0.22775618 0.50000000 1.0 0.22105747 0.22105747 0.50000000 1.0 0.21435876 0.21435876 0.50000000 1.0 0.20766004 0.20766004 0.50000000 1.0 0.20096133 0.20096133 0.50000000 1.0 0.19426262 0.19426262 0.50000000 1.0 0.18756391 0.18756391 0.50000000 1.0 0.18086520 0.18086520 0.50000000 1.0 0.17416649 0.17416649 0.50000000 1.0 0.16746778 0.16746778 0.50000000 1.0 0.16076907 0.16076907 0.50000000 1.0 0.15407036 0.15407036 0.50000000 1.0 0.14737164 0.14737164 0.50000000 1.0 0.14067293 0.14067293 0.50000000 1.0 0.13397422 0.13397422 0.50000000 1.0 0.12727551 0.12727551 0.50000000 1.0 0.12057680 0.12057680 0.50000000 1.0 0.11387809 0.11387809 0.50000000 1.0 0.10717938 0.10717938 0.50000000 1.0 0.10048067 0.10048067 0.50000000 1.0 0.09378196 0.09378196 0.50000000 1.0 0.08708324 0.08708324 0.50000000 1.0 0.08038453 0.08038453 0.50000000 1.0 0.07368582 0.07368582 0.50000000 1.0 0.06698711 0.06698711 0.50000000 1.0 0.06028840 0.06028840 0.50000000 1.0 0.05358969 0.05358969 0.50000000 1.0 0.04689098 0.04689098 0.50000000 1.0 0.04019227 0.04019227 0.50000000 1.0 0.03349356 0.03349356 0.50000000 1.0 0.02679484 0.02679484 0.50000000 1.0 0.02009613 0.02009613 0.50000000 1.0 0.01339742 0.01339742 0.50000000 1.0 0.00669871 0.00669871 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.43333333 1.0 -0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.23333333 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.13333333 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 -0.00000000 0.06666667 1.0 -0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02500000 0.02500000 0.00000000 1.0 -0.05000000 0.05000000 0.00000000 1.0 -0.07500000 0.07500000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.15000000 0.15000000 0.00000000 1.0 -0.17500000 0.17500000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22500000 0.22500000 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27500000 0.27500000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32500000 0.32500000 0.00000000 1.0 -0.35000000 0.35000000 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42500000 0.42500000 0.00000000 1.0 -0.45000000 0.45000000 0.00000000 1.0 -0.47500000 0.47500000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49336996 0.50663004 0.00000000 1.0 -0.48673991 0.51326009 0.00000000 1.0 -0.48010987 0.51989013 0.00000000 1.0 -0.47347982 0.52652018 0.00000000 1.0 -0.46684978 0.53315022 0.00000000 1.0 -0.46021973 0.53978027 0.00000000 1.0 -0.45358969 0.54641031 0.00000000 1.0 -0.44695964 0.55304036 0.00000000 1.0 -0.44032960 0.55967040 0.00000000 1.0 -0.43369956 0.56630044 0.00000000 1.0 -0.42706951 0.57293049 0.00000000 1.0 -0.42043947 0.57956053 0.00000000 1.0 -0.41380942 0.58619058 0.00000000 1.0 -0.40717938 0.59282062 0.00000000 1.0 -0.40054933 0.59945067 0.00000000 1.0 -0.39391929 0.60608071 0.00000000 1.0 -0.38728924 0.61271076 0.00000000 1.0 -0.38065920 0.61934080 0.00000000 1.0 -0.37402916 0.62597084 0.00000000 1.0 -0.36739911 0.63260089 0.00000000 1.0 -0.36076907 0.63923093 0.00000000 1.0 -0.35413902 0.64586098 0.00000000 1.0 -0.34750898 0.65249102 0.00000000 1.0 -0.34087893 0.65912107 0.00000000 1.0 -0.33424889 0.66575111 0.00000000 1.0 -0.32761884 0.67238116 0.00000000 1.0 -0.32098880 0.67901120 0.00000000 1.0 -0.31435876 0.68564124 0.00000000 1.0 -0.30772871 0.69227129 0.00000000 1.0 -0.30109867 0.69890133 0.00000000 1.0 -0.29446862 0.70553138 0.00000000 1.0 -0.28783858 0.71216142 0.00000000 1.0 -0.28120853 0.71879147 0.00000000 1.0 -0.27457849 0.72542151 0.00000000 1.0 -0.26794844 0.73205156 0.00000000 1.0 -0.26794844 0.73205156 0.00000000 1.0 -0.26794844 0.73205156 0.03333333 1.0 -0.26794844 0.73205156 0.06666667 1.0 -0.26794844 0.73205156 0.10000000 1.0 -0.26794844 0.73205156 0.13333333 1.0 -0.26794844 0.73205156 0.16666667 1.0 -0.26794844 0.73205156 0.20000000 1.0 -0.26794844 0.73205156 0.23333333 1.0 -0.26794844 0.73205156 0.26666667 1.0 -0.26794844 0.73205156 0.30000000 1.0 -0.26794844 0.73205156 0.33333333 1.0 -0.26794844 0.73205156 0.36666667 1.0 -0.26794844 0.73205156 0.40000000 1.0 -0.26794844 0.73205156 0.43333333 1.0 -0.26794844 0.73205156 0.46666667 1.0 -0.26794844 0.73205156 0.50000000 1.0 -0.26794844 0.73205156 0.50000000 1.0 -0.27457849 0.72542151 0.50000000 1.0 -0.28120853 0.71879147 0.50000000 1.0 -0.28783858 0.71216142 0.50000000 1.0 -0.29446862 0.70553138 0.50000000 1.0 -0.30109867 0.69890133 0.50000000 1.0 -0.30772871 0.69227129 0.50000000 1.0 -0.31435876 0.68564124 0.50000000 1.0 -0.32098880 0.67901120 0.50000000 1.0 -0.32761884 0.67238116 0.50000000 1.0 -0.33424889 0.66575111 0.50000000 1.0 -0.34087893 0.65912107 0.50000000 1.0 -0.34750898 0.65249102 0.50000000 1.0 -0.35413902 0.64586098 0.50000000 1.0 -0.36076907 0.63923093 0.50000000 1.0 -0.36739911 0.63260089 0.50000000 1.0 -0.37402916 0.62597084 0.50000000 1.0 -0.38065920 0.61934080 0.50000000 1.0 -0.38728924 0.61271076 0.50000000 1.0 -0.39391929 0.60608071 0.50000000 1.0 -0.40054933 0.59945067 0.50000000 1.0 -0.40717938 0.59282062 0.50000000 1.0 -0.41380942 0.58619058 0.50000000 1.0 -0.42043947 0.57956053 0.50000000 1.0 -0.42706951 0.57293049 0.50000000 1.0 -0.43369956 0.56630044 0.50000000 1.0 -0.44032960 0.55967040 0.50000000 1.0 -0.44695964 0.55304036 0.50000000 1.0 -0.45358969 0.54641031 0.50000000 1.0 -0.46021973 0.53978027 0.50000000 1.0 -0.46684978 0.53315022 0.50000000 1.0 -0.47347982 0.52652018 0.50000000 1.0 -0.48010987 0.51989013 0.50000000 1.0 -0.48673991 0.51326009 0.50000000 1.0 -0.49336996 0.50663004 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46666667 1.0 -0.50000000 0.50000000 0.43333333 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.36666667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.26666667 1.0 -0.50000000 0.50000000 0.23333333 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.13333333 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.06666667 1.0 -0.50000000 0.50000000 0.03333333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02500000 0.02500000 0.50000000 1.0 -0.05000000 0.05000000 0.50000000 1.0 -0.07500000 0.07500000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.15000000 0.15000000 0.50000000 1.0 -0.17500000 0.17500000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22500000 0.22500000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27500000 0.27500000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32500000 0.32500000 0.50000000 1.0 -0.35000000 0.35000000 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42500000 0.42500000 0.50000000 1.0 -0.45000000 0.45000000 0.50000000 1.0 -0.47500000 0.47500000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0