! Pwscf input file created with ciftopw.py ! Compound: Na2CdCl4 &control calculation = 'bands' prefix = 'Na2CdCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4372056023084001 celldm(2) = 1.7828793576582986 celldm(3) = 3.0394857200935053 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 3 ecutwfc = 67.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11250000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 -0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21250000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41250000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46250000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02173913 0.00000000 1.0 0.50000000 0.04347826 0.00000000 1.0 0.50000000 0.06521739 0.00000000 1.0 0.50000000 0.08695652 0.00000000 1.0 0.50000000 0.10869565 0.00000000 1.0 0.50000000 0.13043478 0.00000000 1.0 0.50000000 0.15217391 0.00000000 1.0 0.50000000 0.17391304 0.00000000 1.0 0.50000000 0.19565217 0.00000000 1.0 0.50000000 0.21739130 0.00000000 1.0 0.50000000 0.23913043 0.00000000 1.0 0.50000000 0.26086957 0.00000000 1.0 0.50000000 0.28260870 0.00000000 1.0 0.50000000 0.30434783 0.00000000 1.0 0.50000000 0.32608696 0.00000000 1.0 0.50000000 0.34782609 0.00000000 1.0 0.50000000 0.36956522 0.00000000 1.0 0.50000000 0.39130435 0.00000000 1.0 0.50000000 0.41304348 0.00000000 1.0 0.50000000 0.43478261 0.00000000 1.0 0.50000000 0.45652174 0.00000000 1.0 0.50000000 0.47826087 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48750000 0.50000000 0.00000000 1.0 0.47500000 0.50000000 0.00000000 1.0 0.46250000 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42500000 0.50000000 0.00000000 1.0 0.41250000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38750000 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.36250000 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.33750000 0.50000000 0.00000000 1.0 0.32500000 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28750000 0.50000000 0.00000000 1.0 0.27500000 0.50000000 0.00000000 1.0 0.26250000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23750000 0.50000000 0.00000000 1.0 0.22500000 0.50000000 0.00000000 1.0 0.21250000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17500000 0.50000000 0.00000000 1.0 0.16250000 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.13750000 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.11250000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08750000 0.50000000 0.00000000 1.0 0.07500000 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.03750000 0.50000000 0.00000000 1.0 0.02500000 0.50000000 0.00000000 1.0 0.01250000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47826087 0.00000000 1.0 0.00000000 0.45652174 0.00000000 1.0 0.00000000 0.43478261 0.00000000 1.0 0.00000000 0.41304348 0.00000000 1.0 0.00000000 0.39130435 0.00000000 1.0 0.00000000 0.36956522 0.00000000 1.0 0.00000000 0.34782609 0.00000000 1.0 0.00000000 0.32608696 0.00000000 1.0 0.00000000 0.30434783 0.00000000 1.0 0.00000000 0.28260870 0.00000000 1.0 0.00000000 0.26086957 0.00000000 1.0 0.00000000 0.23913043 0.00000000 1.0 0.00000000 0.21739130 0.00000000 1.0 0.00000000 0.19565217 0.00000000 1.0 0.00000000 0.17391304 0.00000000 1.0 0.00000000 0.15217391 0.00000000 1.0 0.00000000 0.13043478 0.00000000 1.0 0.00000000 0.10869565 0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.39285714 1.0 -0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01250000 0.00000000 0.50000000 1.0 0.02500000 0.00000000 0.50000000 1.0 0.03750000 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.07500000 0.00000000 0.50000000 1.0 0.08750000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.11250000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.13750000 -0.00000000 0.50000000 1.0 0.15000000 -0.00000000 0.50000000 1.0 0.16250000 0.00000000 0.50000000 1.0 0.17500000 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.20000000 -0.00000000 0.50000000 1.0 0.21250000 0.00000000 0.50000000 1.0 0.22500000 0.00000000 0.50000000 1.0 0.23750000 -0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26250000 0.00000000 0.50000000 1.0 0.27500000 -0.00000000 0.50000000 1.0 0.28750000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32500000 0.00000000 0.50000000 1.0 0.33750000 -0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.36250000 0.00000000 0.50000000 1.0 0.37500000 -0.00000000 0.50000000 1.0 0.38750000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41250000 0.00000000 0.50000000 1.0 0.42500000 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.46250000 0.00000000 0.50000000 1.0 0.47500000 -0.00000000 0.50000000 1.0 0.48750000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.02173913 0.50000000 1.0 0.50000000 0.04347826 0.50000000 1.0 0.50000000 0.06521739 0.50000000 1.0 0.50000000 0.08695652 0.50000000 1.0 0.50000000 0.10869565 0.50000000 1.0 0.50000000 0.13043478 0.50000000 1.0 0.50000000 0.15217391 0.50000000 1.0 0.50000000 0.17391304 0.50000000 1.0 0.50000000 0.19565217 0.50000000 1.0 0.50000000 0.21739130 0.50000000 1.0 0.50000000 0.23913043 0.50000000 1.0 0.50000000 0.26086957 0.50000000 1.0 0.50000000 0.28260870 0.50000000 1.0 0.50000000 0.30434783 0.50000000 1.0 0.50000000 0.32608696 0.50000000 1.0 0.50000000 0.34782609 0.50000000 1.0 0.50000000 0.36956522 0.50000000 1.0 0.50000000 0.39130435 0.50000000 1.0 0.50000000 0.41304348 0.50000000 1.0 0.50000000 0.43478261 0.50000000 1.0 0.50000000 0.45652174 0.50000000 1.0 0.50000000 0.47826087 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48750000 0.50000000 0.50000000 1.0 0.47500000 0.50000000 0.50000000 1.0 0.46250000 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.42500000 0.50000000 0.50000000 1.0 0.41250000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38750000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.36250000 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.33750000 0.50000000 0.50000000 1.0 0.32500000 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28750000 0.50000000 0.50000000 1.0 0.27500000 0.50000000 0.50000000 1.0 0.26250000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23750000 0.50000000 0.50000000 1.0 0.22500000 0.50000000 0.50000000 1.0 0.21250000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.17500000 0.50000000 0.50000000 1.0 0.16250000 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.13750000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.11250000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08750000 0.50000000 0.50000000 1.0 0.07500000 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.03750000 0.50000000 0.50000000 1.0 0.02500000 0.50000000 0.50000000 1.0 0.01250000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47826087 0.50000000 1.0 0.00000000 0.45652174 0.50000000 1.0 0.00000000 0.43478261 0.50000000 1.0 0.00000000 0.41304348 0.50000000 1.0 0.00000000 0.39130435 0.50000000 1.0 0.00000000 0.36956522 0.50000000 1.0 0.00000000 0.34782609 0.50000000 1.0 0.00000000 0.32608696 0.50000000 1.0 0.00000000 0.30434783 0.50000000 1.0 0.00000000 0.28260870 0.50000000 1.0 0.00000000 0.26086957 0.50000000 1.0 0.00000000 0.23913043 0.50000000 1.0 0.00000000 0.21739130 0.50000000 1.0 0.00000000 0.19565217 0.50000000 1.0 0.00000000 0.17391304 0.50000000 1.0 0.00000000 0.15217391 0.50000000 1.0 0.00000000 0.13043478 0.50000000 1.0 0.00000000 0.10869565 0.50000000 1.0 0.00000000 0.08695652 0.50000000 1.0 0.00000000 0.06521739 0.50000000 1.0 0.00000000 0.04347826 0.50000000 1.0 0.00000000 0.02173913 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03571429 1.0 0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.10714286 1.0 0.00000000 0.50000000 0.14285714 1.0 0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.32142857 1.0 0.00000000 0.50000000 0.35714286 1.0 -0.00000000 0.50000000 0.39285714 1.0 -0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.46428571 1.0 0.50000000 -0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 -0.00000000 0.35714286 1.0 0.50000000 -0.00000000 0.32142857 1.0 0.50000000 -0.00000000 0.28571429 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 -0.00000000 0.17857143 1.0 0.50000000 -0.00000000 0.14285714 1.0 0.50000000 -0.00000000 0.10714286 1.0 0.50000000 -0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03571429 1.0 0.50000000 0.50000000 0.07142857 1.0 0.50000000 0.50000000 0.10714286 1.0 0.50000000 0.50000000 0.14285714 1.0 0.50000000 0.50000000 0.17857143 1.0 0.50000000 0.50000000 0.21428571 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.28571429 1.0 0.50000000 0.50000000 0.32142857 1.0 0.50000000 0.50000000 0.35714286 1.0 0.50000000 0.50000000 0.39285714 1.0 0.50000000 0.50000000 0.42857143 1.0 0.50000000 0.50000000 0.46428571 1.0 0.50000000 0.50000000 0.50000000 1.0