! Pwscf input file created with ciftopw.py ! Compound: AlCuCl4 &control calculation = 'bands' prefix = 'AlCuCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2612121202699988 celldm(2) = 1.0000000000000000 celldm(3) = 1.8593001841620627 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.08620690 0.00000000 1.0 0.00000000 0.10344828 0.00000000 1.0 0.00000000 0.12068966 0.00000000 1.0 0.00000000 0.13793103 0.00000000 1.0 0.00000000 0.15517241 0.00000000 1.0 0.00000000 0.17241379 0.00000000 1.0 0.00000000 0.18965517 0.00000000 1.0 0.00000000 0.20689655 0.00000000 1.0 0.00000000 0.22413793 0.00000000 1.0 0.00000000 0.24137931 0.00000000 1.0 0.00000000 0.25862069 0.00000000 1.0 0.00000000 0.27586207 0.00000000 1.0 0.00000000 0.29310345 0.00000000 1.0 0.00000000 0.31034483 0.00000000 1.0 0.00000000 0.32758621 0.00000000 1.0 0.00000000 0.34482759 0.00000000 1.0 0.00000000 0.36206897 0.00000000 1.0 0.00000000 0.37931034 0.00000000 1.0 0.00000000 0.39655172 0.00000000 1.0 0.00000000 0.41379310 0.00000000 1.0 0.00000000 0.43103448 0.00000000 1.0 0.00000000 0.44827586 0.00000000 1.0 0.00000000 0.46551724 0.00000000 1.0 0.00000000 0.48275862 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48780488 0.48780488 0.00000000 1.0 0.47560976 0.47560976 0.00000000 1.0 0.46341463 0.46341463 0.00000000 1.0 0.45121951 0.45121951 0.00000000 1.0 0.43902439 0.43902439 0.00000000 1.0 0.42682927 0.42682927 0.00000000 1.0 0.41463415 0.41463415 0.00000000 1.0 0.40243902 0.40243902 0.00000000 1.0 0.39024390 0.39024390 0.00000000 1.0 0.37804878 0.37804878 0.00000000 1.0 0.36585366 0.36585366 0.00000000 1.0 0.35365854 0.35365854 0.00000000 1.0 0.34146341 0.34146341 0.00000000 1.0 0.32926829 0.32926829 0.00000000 1.0 0.31707317 0.31707317 0.00000000 1.0 0.30487805 0.30487805 0.00000000 1.0 0.29268293 0.29268293 0.00000000 1.0 0.28048780 0.28048780 0.00000000 1.0 0.26829268 0.26829268 0.00000000 1.0 0.25609756 0.25609756 0.00000000 1.0 0.24390244 0.24390244 0.00000000 1.0 0.23170732 0.23170732 0.00000000 1.0 0.21951220 0.21951220 0.00000000 1.0 0.20731707 0.20731707 0.00000000 1.0 0.19512195 0.19512195 0.00000000 1.0 0.18292683 0.18292683 0.00000000 1.0 0.17073171 0.17073171 0.00000000 1.0 0.15853659 0.15853659 0.00000000 1.0 0.14634146 0.14634146 0.00000000 1.0 0.13414634 0.13414634 0.00000000 1.0 0.12195122 0.12195122 0.00000000 1.0 0.10975610 0.10975610 0.00000000 1.0 0.09756098 0.09756098 0.00000000 1.0 0.08536585 0.08536585 0.00000000 1.0 0.07317073 0.07317073 0.00000000 1.0 0.06097561 0.06097561 0.00000000 1.0 0.04878049 0.04878049 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 -0.00000000 -0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 -0.00000000 -0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01724138 0.50000000 1.0 0.00000000 0.03448276 0.50000000 1.0 0.00000000 0.05172414 0.50000000 1.0 0.00000000 0.06896552 0.50000000 1.0 0.00000000 0.08620690 0.50000000 1.0 0.00000000 0.10344828 0.50000000 1.0 0.00000000 0.12068966 0.50000000 1.0 0.00000000 0.13793103 0.50000000 1.0 0.00000000 0.15517241 0.50000000 1.0 0.00000000 0.17241379 0.50000000 1.0 0.00000000 0.18965517 0.50000000 1.0 0.00000000 0.20689655 0.50000000 1.0 0.00000000 0.22413793 0.50000000 1.0 0.00000000 0.24137931 0.50000000 1.0 0.00000000 0.25862069 0.50000000 1.0 0.00000000 0.27586207 0.50000000 1.0 0.00000000 0.29310345 0.50000000 1.0 0.00000000 0.31034483 0.50000000 1.0 0.00000000 0.32758621 0.50000000 1.0 0.00000000 0.34482759 0.50000000 1.0 0.00000000 0.36206897 0.50000000 1.0 0.00000000 0.37931034 0.50000000 1.0 0.00000000 0.39655172 0.50000000 1.0 0.00000000 0.41379310 0.50000000 1.0 0.00000000 0.43103448 0.50000000 1.0 0.00000000 0.44827586 0.50000000 1.0 0.00000000 0.46551724 0.50000000 1.0 0.00000000 0.48275862 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48780488 0.48780488 0.50000000 1.0 0.47560976 0.47560976 0.50000000 1.0 0.46341463 0.46341463 0.50000000 1.0 0.45121951 0.45121951 0.50000000 1.0 0.43902439 0.43902439 0.50000000 1.0 0.42682927 0.42682927 0.50000000 1.0 0.41463415 0.41463415 0.50000000 1.0 0.40243902 0.40243902 0.50000000 1.0 0.39024390 0.39024390 0.50000000 1.0 0.37804878 0.37804878 0.50000000 1.0 0.36585366 0.36585366 0.50000000 1.0 0.35365854 0.35365854 0.50000000 1.0 0.34146341 0.34146341 0.50000000 1.0 0.32926829 0.32926829 0.50000000 1.0 0.31707317 0.31707317 0.50000000 1.0 0.30487805 0.30487805 0.50000000 1.0 0.29268293 0.29268293 0.50000000 1.0 0.28048780 0.28048780 0.50000000 1.0 0.26829268 0.26829268 0.50000000 1.0 0.25609756 0.25609756 0.50000000 1.0 0.24390244 0.24390244 0.50000000 1.0 0.23170732 0.23170732 0.50000000 1.0 0.21951220 0.21951220 0.50000000 1.0 0.20731707 0.20731707 0.50000000 1.0 0.19512195 0.19512195 0.50000000 1.0 0.18292683 0.18292683 0.50000000 1.0 0.17073171 0.17073171 0.50000000 1.0 0.15853659 0.15853659 0.50000000 1.0 0.14634146 0.14634146 0.50000000 1.0 0.13414634 0.13414634 0.50000000 1.0 0.12195122 0.12195122 0.50000000 1.0 0.10975610 0.10975610 0.50000000 1.0 0.09756098 0.09756098 0.50000000 1.0 0.08536585 0.08536585 0.50000000 1.0 0.07317073 0.07317073 0.50000000 1.0 0.06097561 0.06097561 0.50000000 1.0 0.04878049 0.04878049 0.50000000 1.0 0.03658537 0.03658537 0.50000000 1.0 0.02439024 0.02439024 0.50000000 1.0 0.01219512 0.01219512 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.09375000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.18750000 1.0 -0.00000000 0.50000000 0.21875000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28125000 1.0 0.00000000 0.50000000 0.31250000 1.0 -0.00000000 0.50000000 0.34375000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40625000 1.0 -0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.46875000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03125000 1.0 0.50000000 0.50000000 0.06250000 1.0 0.50000000 0.50000000 0.09375000 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.15625000 1.0 0.50000000 0.50000000 0.18750000 1.0 0.50000000 0.50000000 0.21875000 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.28125000 1.0 0.50000000 0.50000000 0.31250000 1.0 0.50000000 0.50000000 0.34375000 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.40625000 1.0 0.50000000 0.50000000 0.43750000 1.0 0.50000000 0.50000000 0.46875000 1.0 0.50000000 0.50000000 0.50000000 1.0