! Pwscf input file created with ciftopw.py ! Compound: AgPPt5 &control calculation = 'bands' prefix = 'AgPPt5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4190642328140006 celldm(2) = 1.0000000000000000 celldm(3) = 1.7865511971472237 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 7 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 433.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01219512 0.00000000 1.0 0.00000000 0.02439024 0.00000000 1.0 0.00000000 0.03658537 0.00000000 1.0 0.00000000 0.04878049 0.00000000 1.0 0.00000000 0.06097561 0.00000000 1.0 0.00000000 0.07317073 0.00000000 1.0 0.00000000 0.08536585 0.00000000 1.0 0.00000000 0.09756098 0.00000000 1.0 0.00000000 0.10975610 0.00000000 1.0 0.00000000 0.12195122 0.00000000 1.0 0.00000000 0.13414634 0.00000000 1.0 0.00000000 0.14634146 0.00000000 1.0 0.00000000 0.15853659 0.00000000 1.0 0.00000000 0.17073171 0.00000000 1.0 0.00000000 0.18292683 0.00000000 1.0 0.00000000 0.19512195 0.00000000 1.0 0.00000000 0.20731707 0.00000000 1.0 0.00000000 0.21951220 0.00000000 1.0 0.00000000 0.23170732 0.00000000 1.0 0.00000000 0.24390244 0.00000000 1.0 0.00000000 0.25609756 0.00000000 1.0 0.00000000 0.26829268 0.00000000 1.0 0.00000000 0.28048780 0.00000000 1.0 0.00000000 0.29268293 0.00000000 1.0 0.00000000 0.30487805 0.00000000 1.0 0.00000000 0.31707317 0.00000000 1.0 0.00000000 0.32926829 0.00000000 1.0 0.00000000 0.34146341 0.00000000 1.0 0.00000000 0.35365854 0.00000000 1.0 0.00000000 0.36585366 0.00000000 1.0 0.00000000 0.37804878 0.00000000 1.0 0.00000000 0.39024390 0.00000000 1.0 0.00000000 0.40243902 0.00000000 1.0 0.00000000 0.41463415 0.00000000 1.0 0.00000000 0.42682927 0.00000000 1.0 0.00000000 0.43902439 0.00000000 1.0 0.00000000 0.45121951 0.00000000 1.0 0.00000000 0.46341463 0.00000000 1.0 0.00000000 0.47560976 0.00000000 1.0 0.00000000 0.48780488 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01219512 0.50000000 0.00000000 1.0 0.02439024 0.50000000 0.00000000 1.0 0.03658537 0.50000000 0.00000000 1.0 0.04878049 0.50000000 0.00000000 1.0 0.06097561 0.50000000 0.00000000 1.0 0.07317073 0.50000000 0.00000000 1.0 0.08536585 0.50000000 0.00000000 1.0 0.09756098 0.50000000 0.00000000 1.0 0.10975610 0.50000000 0.00000000 1.0 0.12195122 0.50000000 0.00000000 1.0 0.13414634 0.50000000 0.00000000 1.0 0.14634146 0.50000000 0.00000000 1.0 0.15853659 0.50000000 0.00000000 1.0 0.17073171 0.50000000 0.00000000 1.0 0.18292683 0.50000000 0.00000000 1.0 0.19512195 0.50000000 0.00000000 1.0 0.20731707 0.50000000 0.00000000 1.0 0.21951220 0.50000000 0.00000000 1.0 0.23170732 0.50000000 0.00000000 1.0 0.24390244 0.50000000 0.00000000 1.0 0.25609756 0.50000000 0.00000000 1.0 0.26829268 0.50000000 0.00000000 1.0 0.28048780 0.50000000 0.00000000 1.0 0.29268293 0.50000000 0.00000000 1.0 0.30487805 0.50000000 0.00000000 1.0 0.31707317 0.50000000 0.00000000 1.0 0.32926829 0.50000000 0.00000000 1.0 0.34146341 0.50000000 0.00000000 1.0 0.35365854 0.50000000 0.00000000 1.0 0.36585366 0.50000000 0.00000000 1.0 0.37804878 0.50000000 0.00000000 1.0 0.39024390 0.50000000 0.00000000 1.0 0.40243902 0.50000000 0.00000000 1.0 0.41463415 0.50000000 0.00000000 1.0 0.42682927 0.50000000 0.00000000 1.0 0.43902439 0.50000000 0.00000000 1.0 0.45121951 0.50000000 0.00000000 1.0 0.46341463 0.50000000 0.00000000 1.0 0.47560976 0.50000000 0.00000000 1.0 0.48780488 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49122807 0.49122807 0.00000000 1.0 0.48245614 0.48245614 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.46491228 0.46491228 0.00000000 1.0 0.45614035 0.45614035 0.00000000 1.0 0.44736842 0.44736842 0.00000000 1.0 0.43859649 0.43859649 0.00000000 1.0 0.42982456 0.42982456 0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.41228070 0.41228070 0.00000000 1.0 0.40350877 0.40350877 0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.38596491 0.38596491 0.00000000 1.0 0.37719298 0.37719298 0.00000000 1.0 0.36842105 0.36842105 0.00000000 1.0 0.35964912 0.35964912 0.00000000 1.0 0.35087719 0.35087719 0.00000000 1.0 0.34210526 0.34210526 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.32456140 0.32456140 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.30701754 0.30701754 0.00000000 1.0 0.29824561 0.29824561 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.28070175 0.28070175 0.00000000 1.0 0.27192982 0.27192982 0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.25438596 0.25438596 0.00000000 1.0 0.24561404 0.24561404 0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.22807018 0.22807018 0.00000000 1.0 0.21929825 0.21929825 0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.20175439 0.20175439 0.00000000 1.0 0.19298246 0.19298246 0.00000000 1.0 0.18421053 0.18421053 0.00000000 1.0 0.17543860 0.17543860 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.14912281 0.14912281 0.00000000 1.0 0.14035088 0.14035088 0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.12280702 0.12280702 0.00000000 1.0 0.11403509 0.11403509 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.09649123 0.09649123 0.00000000 1.0 0.08771930 0.08771930 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.07017544 0.07017544 0.00000000 1.0 0.06140351 0.06140351 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.04385965 0.04385965 0.00000000 1.0 0.03508772 0.03508772 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.01754386 0.01754386 0.00000000 1.0 0.00877193 0.00877193 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 -0.00000000 -0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 -0.00000000 0.10869565 1.0 -0.00000000 -0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 -0.00000000 0.19565217 1.0 0.00000000 -0.00000000 0.21739130 1.0 0.00000000 -0.00000000 0.23913043 1.0 -0.00000000 -0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 -0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 -0.00000000 0.39130435 1.0 0.00000000 -0.00000000 0.41304348 1.0 0.00000000 -0.00000000 0.43478261 1.0 0.00000000 -0.00000000 0.45652174 1.0 0.00000000 -0.00000000 0.47826087 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.01219512 0.50000000 1.0 0.00000000 0.02439024 0.50000000 1.0 0.00000000 0.03658537 0.50000000 1.0 0.00000000 0.04878049 0.50000000 1.0 0.00000000 0.06097561 0.50000000 1.0 0.00000000 0.07317073 0.50000000 1.0 0.00000000 0.08536585 0.50000000 1.0 0.00000000 0.09756098 0.50000000 1.0 0.00000000 0.10975610 0.50000000 1.0 0.00000000 0.12195122 0.50000000 1.0 0.00000000 0.13414634 0.50000000 1.0 0.00000000 0.14634146 0.50000000 1.0 0.00000000 0.15853659 0.50000000 1.0 0.00000000 0.17073171 0.50000000 1.0 0.00000000 0.18292683 0.50000000 1.0 0.00000000 0.19512195 0.50000000 1.0 0.00000000 0.20731707 0.50000000 1.0 0.00000000 0.21951220 0.50000000 1.0 0.00000000 0.23170732 0.50000000 1.0 0.00000000 0.24390244 0.50000000 1.0 0.00000000 0.25609756 0.50000000 1.0 0.00000000 0.26829268 0.50000000 1.0 0.00000000 0.28048780 0.50000000 1.0 0.00000000 0.29268293 0.50000000 1.0 0.00000000 0.30487805 0.50000000 1.0 0.00000000 0.31707317 0.50000000 1.0 0.00000000 0.32926829 0.50000000 1.0 0.00000000 0.34146341 0.50000000 1.0 0.00000000 0.35365854 0.50000000 1.0 0.00000000 0.36585366 0.50000000 1.0 0.00000000 0.37804878 0.50000000 1.0 0.00000000 0.39024390 0.50000000 1.0 0.00000000 0.40243902 0.50000000 1.0 0.00000000 0.41463415 0.50000000 1.0 0.00000000 0.42682927 0.50000000 1.0 0.00000000 0.43902439 0.50000000 1.0 0.00000000 0.45121951 0.50000000 1.0 0.00000000 0.46341463 0.50000000 1.0 0.00000000 0.47560976 0.50000000 1.0 0.00000000 0.48780488 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01219512 0.50000000 0.50000000 1.0 0.02439024 0.50000000 0.50000000 1.0 0.03658537 0.50000000 0.50000000 1.0 0.04878049 0.50000000 0.50000000 1.0 0.06097561 0.50000000 0.50000000 1.0 0.07317073 0.50000000 0.50000000 1.0 0.08536585 0.50000000 0.50000000 1.0 0.09756098 0.50000000 0.50000000 1.0 0.10975610 0.50000000 0.50000000 1.0 0.12195122 0.50000000 0.50000000 1.0 0.13414634 0.50000000 0.50000000 1.0 0.14634146 0.50000000 0.50000000 1.0 0.15853659 0.50000000 0.50000000 1.0 0.17073171 0.50000000 0.50000000 1.0 0.18292683 0.50000000 0.50000000 1.0 0.19512195 0.50000000 0.50000000 1.0 0.20731707 0.50000000 0.50000000 1.0 0.21951220 0.50000000 0.50000000 1.0 0.23170732 0.50000000 0.50000000 1.0 0.24390244 0.50000000 0.50000000 1.0 0.25609756 0.50000000 0.50000000 1.0 0.26829268 0.50000000 0.50000000 1.0 0.28048780 0.50000000 0.50000000 1.0 0.29268293 0.50000000 0.50000000 1.0 0.30487805 0.50000000 0.50000000 1.0 0.31707317 0.50000000 0.50000000 1.0 0.32926829 0.50000000 0.50000000 1.0 0.34146341 0.50000000 0.50000000 1.0 0.35365854 0.50000000 0.50000000 1.0 0.36585366 0.50000000 0.50000000 1.0 0.37804878 0.50000000 0.50000000 1.0 0.39024390 0.50000000 0.50000000 1.0 0.40243902 0.50000000 0.50000000 1.0 0.41463415 0.50000000 0.50000000 1.0 0.42682927 0.50000000 0.50000000 1.0 0.43902439 0.50000000 0.50000000 1.0 0.45121951 0.50000000 0.50000000 1.0 0.46341463 0.50000000 0.50000000 1.0 0.47560976 0.50000000 0.50000000 1.0 0.48780488 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49122807 0.49122807 0.50000000 1.0 0.48245614 0.48245614 0.50000000 1.0 0.47368421 0.47368421 0.50000000 1.0 0.46491228 0.46491228 0.50000000 1.0 0.45614035 0.45614035 0.50000000 1.0 0.44736842 0.44736842 0.50000000 1.0 0.43859649 0.43859649 0.50000000 1.0 0.42982456 0.42982456 0.50000000 1.0 0.42105263 0.42105263 0.50000000 1.0 0.41228070 0.41228070 0.50000000 1.0 0.40350877 0.40350877 0.50000000 1.0 0.39473684 0.39473684 0.50000000 1.0 0.38596491 0.38596491 0.50000000 1.0 0.37719298 0.37719298 0.50000000 1.0 0.36842105 0.36842105 0.50000000 1.0 0.35964912 0.35964912 0.50000000 1.0 0.35087719 0.35087719 0.50000000 1.0 0.34210526 0.34210526 0.50000000 1.0 0.33333333 0.33333333 0.50000000 1.0 0.32456140 0.32456140 0.50000000 1.0 0.31578947 0.31578947 0.50000000 1.0 0.30701754 0.30701754 0.50000000 1.0 0.29824561 0.29824561 0.50000000 1.0 0.28947368 0.28947368 0.50000000 1.0 0.28070175 0.28070175 0.50000000 1.0 0.27192982 0.27192982 0.50000000 1.0 0.26315789 0.26315789 0.50000000 1.0 0.25438596 0.25438596 0.50000000 1.0 0.24561404 0.24561404 0.50000000 1.0 0.23684211 0.23684211 0.50000000 1.0 0.22807018 0.22807018 0.50000000 1.0 0.21929825 0.21929825 0.50000000 1.0 0.21052632 0.21052632 0.50000000 1.0 0.20175439 0.20175439 0.50000000 1.0 0.19298246 0.19298246 0.50000000 1.0 0.18421053 0.18421053 0.50000000 1.0 0.17543860 0.17543860 0.50000000 1.0 0.16666667 0.16666667 0.50000000 1.0 0.15789474 0.15789474 0.50000000 1.0 0.14912281 0.14912281 0.50000000 1.0 0.14035088 0.14035088 0.50000000 1.0 0.13157895 0.13157895 0.50000000 1.0 0.12280702 0.12280702 0.50000000 1.0 0.11403509 0.11403509 0.50000000 1.0 0.10526316 0.10526316 0.50000000 1.0 0.09649123 0.09649123 0.50000000 1.0 0.08771930 0.08771930 0.50000000 1.0 0.07894737 0.07894737 0.50000000 1.0 0.07017544 0.07017544 0.50000000 1.0 0.06140351 0.06140351 0.50000000 1.0 0.05263158 0.05263158 0.50000000 1.0 0.04385965 0.04385965 0.50000000 1.0 0.03508772 0.03508772 0.50000000 1.0 0.02631579 0.02631579 0.50000000 1.0 0.01754386 0.01754386 0.50000000 1.0 0.00877193 0.00877193 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02173913 1.0 0.00000000 0.50000000 0.04347826 1.0 -0.00000000 0.50000000 0.06521739 1.0 0.00000000 0.50000000 0.08695652 1.0 0.00000000 0.50000000 0.10869565 1.0 -0.00000000 0.50000000 0.13043478 1.0 0.00000000 0.50000000 0.15217391 1.0 0.00000000 0.50000000 0.17391304 1.0 0.00000000 0.50000000 0.19565217 1.0 0.00000000 0.50000000 0.21739130 1.0 0.00000000 0.50000000 0.23913043 1.0 -0.00000000 0.50000000 0.26086957 1.0 0.00000000 0.50000000 0.28260870 1.0 0.00000000 0.50000000 0.30434783 1.0 0.00000000 0.50000000 0.32608696 1.0 0.00000000 0.50000000 0.34782609 1.0 0.00000000 0.50000000 0.36956522 1.0 0.00000000 0.50000000 0.39130435 1.0 0.00000000 0.50000000 0.41304348 1.0 0.00000000 0.50000000 0.43478261 1.0 0.00000000 0.50000000 0.45652174 1.0 0.00000000 0.50000000 0.47826087 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02173913 1.0 0.50000000 0.50000000 0.04347826 1.0 0.50000000 0.50000000 0.06521739 1.0 0.50000000 0.50000000 0.08695652 1.0 0.50000000 0.50000000 0.10869565 1.0 0.50000000 0.50000000 0.13043478 1.0 0.50000000 0.50000000 0.15217391 1.0 0.50000000 0.50000000 0.17391304 1.0 0.50000000 0.50000000 0.19565217 1.0 0.50000000 0.50000000 0.21739130 1.0 0.50000000 0.50000000 0.23913043 1.0 0.50000000 0.50000000 0.26086957 1.0 0.50000000 0.50000000 0.28260870 1.0 0.50000000 0.50000000 0.30434783 1.0 0.50000000 0.50000000 0.32608696 1.0 0.50000000 0.50000000 0.34782609 1.0 0.50000000 0.50000000 0.36956522 1.0 0.50000000 0.50000000 0.39130435 1.0 0.50000000 0.50000000 0.41304348 1.0 0.50000000 0.50000000 0.43478261 1.0 0.50000000 0.50000000 0.45652174 1.0 0.50000000 0.50000000 0.47826087 1.0 0.50000000 0.50000000 0.50000000 1.0