! Pwscf input file created with ciftopw.py ! Compound: K2Zn5As4 &control calculation = 'bands' prefix = 'K2Zn5As4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8051705067675758 celldm(2) = 1.0000000000000002 celldm(3) = 1.7170673217972705 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4591467565121755 nat = 22 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 278.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 0.01105374 0.01105374 0.00000000 1.0 0.02210748 0.02210748 0.00000000 1.0 0.03316123 0.03316123 0.00000000 1.0 0.04421497 0.04421497 0.00000000 1.0 0.05526871 0.05526871 0.00000000 1.0 0.06632245 0.06632245 0.00000000 1.0 0.07737620 0.07737620 0.00000000 1.0 0.08842994 0.08842994 0.00000000 1.0 0.09948368 0.09948368 0.00000000 1.0 0.11053742 0.11053742 0.00000000 1.0 0.12159117 0.12159117 0.00000000 1.0 0.13264491 0.13264491 0.00000000 1.0 0.14369865 0.14369865 0.00000000 1.0 0.15475239 0.15475239 0.00000000 1.0 0.16580613 0.16580613 0.00000000 1.0 0.17685988 0.17685988 0.00000000 1.0 0.18791362 0.18791362 0.00000000 1.0 0.19896736 0.19896736 0.00000000 1.0 0.21002110 0.21002110 0.00000000 1.0 0.22107485 0.22107485 0.00000000 1.0 0.23212859 0.23212859 0.00000000 1.0 0.24318233 0.24318233 0.00000000 1.0 0.25423607 0.25423607 0.00000000 1.0 0.26528982 0.26528982 0.00000000 1.0 0.27634356 0.27634356 0.00000000 1.0 0.28739730 0.28739730 0.00000000 1.0 0.29845104 0.29845104 0.00000000 1.0 0.30950479 0.30950479 0.00000000 1.0 0.32055853 0.32055853 0.00000000 1.0 0.33161227 0.33161227 0.00000000 1.0 0.34266601 0.34266601 0.00000000 1.0 0.34266601 0.34266601 0.00000000 1.0 0.32124939 0.35249939 0.00000000 1.0 0.29983276 0.36233276 0.00000000 1.0 0.27841613 0.37216613 0.00000000 1.0 0.25699951 0.38199951 0.00000000 1.0 0.23558288 0.39183288 0.00000000 1.0 0.21416626 0.40166626 0.00000000 1.0 0.19274963 0.41149963 0.00000000 1.0 0.17133301 0.42133301 0.00000000 1.0 0.14991638 0.43116638 0.00000000 1.0 0.12849975 0.44099975 0.00000000 1.0 0.10708313 0.45083313 0.00000000 1.0 0.08566650 0.46066650 0.00000000 1.0 0.06424988 0.47049988 0.00000000 1.0 0.04283325 0.48033325 0.00000000 1.0 0.02141663 0.49016663 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03571429 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 0.00000000 0.50000000 0.50000000 1.0 0.02141663 0.49016663 0.50000000 1.0 0.04283325 0.48033325 0.50000000 1.0 0.06424988 0.47049988 0.50000000 1.0 0.08566650 0.46066650 0.50000000 1.0 0.10708313 0.45083313 0.50000000 1.0 0.12849975 0.44099975 0.50000000 1.0 0.14991638 0.43116638 0.50000000 1.0 0.17133301 0.42133301 0.50000000 1.0 0.19274963 0.41149963 0.50000000 1.0 0.21416626 0.40166626 0.50000000 1.0 0.23558288 0.39183288 0.50000000 1.0 0.25699951 0.38199951 0.50000000 1.0 0.27841613 0.37216613 0.50000000 1.0 0.29983276 0.36233276 0.50000000 1.0 0.32124939 0.35249939 0.50000000 1.0 0.34266601 0.34266601 0.50000000 1.0 0.34266601 0.34266601 0.50000000 1.0 0.33161227 0.33161227 0.50000000 1.0 0.32055853 0.32055853 0.50000000 1.0 0.30950479 0.30950479 0.50000000 1.0 0.29845104 0.29845104 0.50000000 1.0 0.28739730 0.28739730 0.50000000 1.0 0.27634356 0.27634356 0.50000000 1.0 0.26528982 0.26528982 0.50000000 1.0 0.25423607 0.25423607 0.50000000 1.0 0.24318233 0.24318233 0.50000000 1.0 0.23212859 0.23212859 0.50000000 1.0 0.22107485 0.22107485 0.50000000 1.0 0.21002110 0.21002110 0.50000000 1.0 0.19896736 0.19896736 0.50000000 1.0 0.18791362 0.18791362 0.50000000 1.0 0.17685988 0.17685988 0.50000000 1.0 0.16580613 0.16580613 0.50000000 1.0 0.15475239 0.15475239 0.50000000 1.0 0.14369865 0.14369865 0.50000000 1.0 0.13264491 0.13264491 0.50000000 1.0 0.12159117 0.12159117 0.50000000 1.0 0.11053742 0.11053742 0.50000000 1.0 0.09948368 0.09948368 0.50000000 1.0 0.08842994 0.08842994 0.50000000 1.0 0.07737620 0.07737620 0.50000000 1.0 0.06632245 0.06632245 0.50000000 1.0 0.05526871 0.05526871 0.50000000 1.0 0.04421497 0.04421497 0.50000000 1.0 0.03316123 0.03316123 0.50000000 1.0 0.02210748 0.02210748 0.50000000 1.0 0.01105374 0.01105374 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.46428571 1.0 0.00000000 -0.00000000 0.42857143 1.0 0.00000000 -0.00000000 0.39285714 1.0 0.00000000 -0.00000000 0.35714286 1.0 -0.00000000 -0.00000000 0.32142857 1.0 0.00000000 -0.00000000 0.28571429 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.21428571 1.0 0.00000000 -0.00000000 0.17857143 1.0 -0.00000000 0.00000000 0.14285714 1.0 0.00000000 -0.00000000 0.10714286 1.0 0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01785714 0.01785714 0.00000000 1.0 -0.03571429 0.03571429 0.00000000 1.0 -0.05357143 0.05357143 0.00000000 1.0 -0.07142857 0.07142857 0.00000000 1.0 -0.08928571 0.08928571 0.00000000 1.0 -0.10714286 0.10714286 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14285714 0.14285714 0.00000000 1.0 -0.16071429 0.16071429 0.00000000 1.0 -0.17857143 0.17857143 0.00000000 1.0 -0.19642857 0.19642857 0.00000000 1.0 -0.21428571 0.21428571 0.00000000 1.0 -0.23214286 0.23214286 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26785714 0.26785714 0.00000000 1.0 -0.28571429 0.28571429 0.00000000 1.0 -0.30357143 0.30357143 0.00000000 1.0 -0.32142857 0.32142857 0.00000000 1.0 -0.33928571 0.33928571 0.00000000 1.0 -0.35714286 0.35714286 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39285714 0.39285714 0.00000000 1.0 -0.41071429 0.41071429 0.00000000 1.0 -0.42857143 0.42857143 0.00000000 1.0 -0.44642857 0.44642857 0.00000000 1.0 -0.46428571 0.46428571 0.00000000 1.0 -0.48214286 0.48214286 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48951107 0.51048893 0.00000000 1.0 -0.47902213 0.52097787 0.00000000 1.0 -0.46853320 0.53146680 0.00000000 1.0 -0.45804427 0.54195573 0.00000000 1.0 -0.44755534 0.55244466 0.00000000 1.0 -0.43706640 0.56293360 0.00000000 1.0 -0.42657747 0.57342253 0.00000000 1.0 -0.41608854 0.58391146 0.00000000 1.0 -0.40559961 0.59440039 0.00000000 1.0 -0.39511067 0.60488933 0.00000000 1.0 -0.38462174 0.61537826 0.00000000 1.0 -0.37413281 0.62586719 0.00000000 1.0 -0.36364388 0.63635612 0.00000000 1.0 -0.35315494 0.64684506 0.00000000 1.0 -0.34266601 0.65733399 0.00000000 1.0 -0.34266601 0.65733399 0.00000000 1.0 -0.34266601 0.65733399 0.03571429 1.0 -0.34266601 0.65733399 0.07142857 1.0 -0.34266601 0.65733399 0.10714286 1.0 -0.34266601 0.65733399 0.14285714 1.0 -0.34266601 0.65733399 0.17857143 1.0 -0.34266601 0.65733399 0.21428571 1.0 -0.34266601 0.65733399 0.25000000 1.0 -0.34266601 0.65733399 0.28571429 1.0 -0.34266601 0.65733399 0.32142857 1.0 -0.34266601 0.65733399 0.35714286 1.0 -0.34266601 0.65733399 0.39285714 1.0 -0.34266601 0.65733399 0.42857143 1.0 -0.34266601 0.65733399 0.46428571 1.0 -0.34266601 0.65733399 0.50000000 1.0 -0.34266601 0.65733399 0.50000000 1.0 -0.35315494 0.64684506 0.50000000 1.0 -0.36364388 0.63635612 0.50000000 1.0 -0.37413281 0.62586719 0.50000000 1.0 -0.38462174 0.61537826 0.50000000 1.0 -0.39511067 0.60488933 0.50000000 1.0 -0.40559961 0.59440039 0.50000000 1.0 -0.41608854 0.58391146 0.50000000 1.0 -0.42657747 0.57342253 0.50000000 1.0 -0.43706640 0.56293360 0.50000000 1.0 -0.44755534 0.55244466 0.50000000 1.0 -0.45804427 0.54195573 0.50000000 1.0 -0.46853320 0.53146680 0.50000000 1.0 -0.47902213 0.52097787 0.50000000 1.0 -0.48951107 0.51048893 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01785714 0.01785714 0.50000000 1.0 -0.03571429 0.03571429 0.50000000 1.0 -0.05357143 0.05357143 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08928571 0.08928571 0.50000000 1.0 -0.10714286 0.10714286 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.16071429 0.16071429 0.50000000 1.0 -0.17857143 0.17857143 0.50000000 1.0 -0.19642857 0.19642857 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.23214286 0.23214286 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26785714 0.26785714 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.30357143 0.30357143 0.50000000 1.0 -0.32142857 0.32142857 0.50000000 1.0 -0.33928571 0.33928571 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39285714 0.39285714 0.50000000 1.0 -0.41071429 0.41071429 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.44642857 0.44642857 0.50000000 1.0 -0.46428571 0.46428571 0.50000000 1.0 -0.48214286 0.48214286 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0