! Pwscf input file created with ciftopw.py ! Compound: SrZrS3 &control calculation = 'bands' prefix = 'SrZrS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7273045359150014 celldm(2) = 1.0554565701559020 celldm(3) = 1.4500519673348180 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 263.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10416667 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20833333 0.00000000 0.00000000 1.0 0.22916667 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27083333 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35416667 -0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39583333 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.47916667 -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 0.47916667 0.50000000 0.00000000 1.0 0.45833333 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.39583333 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35416667 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.29166667 0.50000000 0.00000000 1.0 0.27083333 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22916667 0.50000000 0.00000000 1.0 0.20833333 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.14583333 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10416667 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.04166667 0.50000000 0.00000000 1.0 0.02083333 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 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 -0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 -0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 -0.00000000 0.38235294 1.0 0.00000000 -0.00000000 0.41176471 1.0 -0.00000000 -0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02083333 -0.00000000 0.50000000 1.0 0.04166667 0.00000000 0.50000000 1.0 0.06250000 -0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.10416667 -0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14583333 0.00000000 0.50000000 1.0 0.16666667 -0.00000000 0.50000000 1.0 0.18750000 -0.00000000 0.50000000 1.0 0.20833333 0.00000000 0.50000000 1.0 0.22916667 0.00000000 0.50000000 1.0 0.25000000 -0.00000000 0.50000000 1.0 0.27083333 0.00000000 0.50000000 1.0 0.29166667 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35416667 -0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39583333 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45833333 0.00000000 0.50000000 1.0 0.47916667 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 0.47916667 0.50000000 0.50000000 1.0 0.45833333 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.39583333 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.35416667 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.29166667 0.50000000 0.50000000 1.0 0.27083333 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.22916667 0.50000000 0.50000000 1.0 0.20833333 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.14583333 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.10416667 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.04166667 0.50000000 0.50000000 1.0 0.02083333 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 0.02941176 1.0 0.00000000 0.50000000 0.05882353 1.0 0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.14705882 1.0 0.00000000 0.50000000 0.17647059 1.0 0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.23529412 1.0 0.00000000 0.50000000 0.26470588 1.0 0.00000000 0.50000000 0.29411765 1.0 0.00000000 0.50000000 0.32352941 1.0 0.00000000 0.50000000 0.35294118 1.0 0.00000000 0.50000000 0.38235294 1.0 0.00000000 0.50000000 0.41176471 1.0 -0.00000000 0.50000000 0.44117647 1.0 0.00000000 0.50000000 0.47058824 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 -0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 -0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 -0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 -0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02941176 1.0 0.50000000 0.50000000 0.05882353 1.0 0.50000000 0.50000000 0.08823529 1.0 0.50000000 0.50000000 0.11764706 1.0 0.50000000 0.50000000 0.14705882 1.0 0.50000000 0.50000000 0.17647059 1.0 0.50000000 0.50000000 0.20588235 1.0 0.50000000 0.50000000 0.23529412 1.0 0.50000000 0.50000000 0.26470588 1.0 0.50000000 0.50000000 0.29411765 1.0 0.50000000 0.50000000 0.32352941 1.0 0.50000000 0.50000000 0.35294118 1.0 0.50000000 0.50000000 0.38235294 1.0 0.50000000 0.50000000 0.41176471 1.0 0.50000000 0.50000000 0.44117647 1.0 0.50000000 0.50000000 0.47058824 1.0 0.50000000 0.50000000 0.50000000 1.0