! Pwscf input file created with ciftopw.py ! Compound: BPd3 &control calculation = 'bands' prefix = 'BPd3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1494863209412998 celldm(2) = 1.1277443873019808 celldm(3) = 1.5613524175392939 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 -0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 -0.00000000 0.00000000 1.0 0.10606061 -0.00000000 0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 -0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 -0.00000000 0.00000000 1.0 0.19696970 -0.00000000 0.00000000 1.0 0.21212121 -0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 -0.00000000 0.00000000 1.0 0.27272727 -0.00000000 0.00000000 1.0 0.28787879 -0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 -0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 -0.00000000 0.00000000 1.0 0.37878788 -0.00000000 0.00000000 1.0 0.39393939 -0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 -0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.01724138 0.00000000 1.0 0.50000000 0.03448276 0.00000000 1.0 0.50000000 0.05172414 0.00000000 1.0 0.50000000 0.06896552 0.00000000 1.0 0.50000000 0.08620690 0.00000000 1.0 0.50000000 0.10344828 0.00000000 1.0 0.50000000 0.12068966 0.00000000 1.0 0.50000000 0.13793103 0.00000000 1.0 0.50000000 0.15517241 0.00000000 1.0 0.50000000 0.17241379 0.00000000 1.0 0.50000000 0.18965517 0.00000000 1.0 0.50000000 0.20689655 0.00000000 1.0 0.50000000 0.22413793 0.00000000 1.0 0.50000000 0.24137931 0.00000000 1.0 0.50000000 0.25862069 0.00000000 1.0 0.50000000 0.27586207 0.00000000 1.0 0.50000000 0.29310345 0.00000000 1.0 0.50000000 0.31034483 0.00000000 1.0 0.50000000 0.32758621 0.00000000 1.0 0.50000000 0.34482759 0.00000000 1.0 0.50000000 0.36206897 0.00000000 1.0 0.50000000 0.37931034 0.00000000 1.0 0.50000000 0.39655172 0.00000000 1.0 0.50000000 0.41379310 0.00000000 1.0 0.50000000 0.43103448 0.00000000 1.0 0.50000000 0.44827586 0.00000000 1.0 0.50000000 0.46551724 0.00000000 1.0 0.50000000 0.48275862 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48484848 0.50000000 0.00000000 1.0 0.46969697 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43939394 0.50000000 0.00000000 1.0 0.42424242 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.39393939 0.50000000 0.00000000 1.0 0.37878788 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34848485 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.30303030 0.50000000 0.00000000 1.0 0.28787879 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25757576 0.50000000 0.00000000 1.0 0.24242424 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.21212121 0.50000000 0.00000000 1.0 0.19696970 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15151515 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.12121212 0.50000000 0.00000000 1.0 0.10606061 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.07575758 0.50000000 0.00000000 1.0 0.06060606 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.03030303 0.50000000 0.00000000 1.0 0.01515152 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48275862 0.00000000 1.0 0.00000000 0.46551724 0.00000000 1.0 0.00000000 0.44827586 0.00000000 1.0 0.00000000 0.43103448 0.00000000 1.0 0.00000000 0.41379310 0.00000000 1.0 0.00000000 0.39655172 0.00000000 1.0 0.00000000 0.37931034 0.00000000 1.0 0.00000000 0.36206897 0.00000000 1.0 0.00000000 0.34482759 0.00000000 1.0 0.00000000 0.32758621 0.00000000 1.0 0.00000000 0.31034483 0.00000000 1.0 0.00000000 0.29310345 0.00000000 1.0 0.00000000 0.27586207 0.00000000 1.0 0.00000000 0.25862069 0.00000000 1.0 0.00000000 0.24137931 0.00000000 1.0 0.00000000 0.22413793 0.00000000 1.0 0.00000000 0.20689655 0.00000000 1.0 0.00000000 0.18965517 0.00000000 1.0 0.00000000 0.17241379 0.00000000 1.0 0.00000000 0.15517241 0.00000000 1.0 0.00000000 0.13793103 0.00000000 1.0 0.00000000 0.12068966 0.00000000 1.0 0.00000000 0.10344828 0.00000000 1.0 0.00000000 0.08620690 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 -0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 -0.00000000 -0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 -0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 -0.00000000 0.30952381 1.0 -0.00000000 -0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 -0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 -0.00000000 0.47619048 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01515152 0.00000000 0.50000000 1.0 0.03030303 -0.00000000 0.50000000 1.0 0.04545455 -0.00000000 0.50000000 1.0 0.06060606 0.00000000 0.50000000 1.0 0.07575758 -0.00000000 0.50000000 1.0 0.09090909 -0.00000000 0.50000000 1.0 0.10606061 -0.00000000 0.50000000 1.0 0.12121212 0.00000000 0.50000000 1.0 0.13636364 -0.00000000 0.50000000 1.0 0.15151515 -0.00000000 0.50000000 1.0 0.16666667 -0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.19696970 0.00000000 0.50000000 1.0 0.21212121 0.00000000 0.50000000 1.0 0.22727273 -0.00000000 0.50000000 1.0 0.24242424 0.00000000 0.50000000 1.0 0.25757576 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.28787879 -0.00000000 0.50000000 1.0 0.30303030 0.00000000 0.50000000 1.0 0.31818182 -0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34848485 -0.00000000 0.50000000 1.0 0.36363636 -0.00000000 0.50000000 1.0 0.37878788 -0.00000000 0.50000000 1.0 0.39393939 -0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.42424242 -0.00000000 0.50000000 1.0 0.43939394 -0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.46969697 0.00000000 0.50000000 1.0 0.48484848 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01724138 0.50000000 1.0 0.50000000 0.03448276 0.50000000 1.0 0.50000000 0.05172414 0.50000000 1.0 0.50000000 0.06896552 0.50000000 1.0 0.50000000 0.08620690 0.50000000 1.0 0.50000000 0.10344828 0.50000000 1.0 0.50000000 0.12068966 0.50000000 1.0 0.50000000 0.13793103 0.50000000 1.0 0.50000000 0.15517241 0.50000000 1.0 0.50000000 0.17241379 0.50000000 1.0 0.50000000 0.18965517 0.50000000 1.0 0.50000000 0.20689655 0.50000000 1.0 0.50000000 0.22413793 0.50000000 1.0 0.50000000 0.24137931 0.50000000 1.0 0.50000000 0.25862069 0.50000000 1.0 0.50000000 0.27586207 0.50000000 1.0 0.50000000 0.29310345 0.50000000 1.0 0.50000000 0.31034483 0.50000000 1.0 0.50000000 0.32758621 0.50000000 1.0 0.50000000 0.34482759 0.50000000 1.0 0.50000000 0.36206897 0.50000000 1.0 0.50000000 0.37931034 0.50000000 1.0 0.50000000 0.39655172 0.50000000 1.0 0.50000000 0.41379310 0.50000000 1.0 0.50000000 0.43103448 0.50000000 1.0 0.50000000 0.44827586 0.50000000 1.0 0.50000000 0.46551724 0.50000000 1.0 0.50000000 0.48275862 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.50000000 0.50000000 1.0 0.46969697 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.43939394 0.50000000 0.50000000 1.0 0.42424242 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.39393939 0.50000000 0.50000000 1.0 0.37878788 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.34848485 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.30303030 0.50000000 0.50000000 1.0 0.28787879 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.25757576 0.50000000 0.50000000 1.0 0.24242424 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.21212121 0.50000000 0.50000000 1.0 0.19696970 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15151515 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.12121212 0.50000000 0.50000000 1.0 0.10606061 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.07575758 0.50000000 0.50000000 1.0 0.06060606 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.03030303 0.50000000 0.50000000 1.0 0.01515152 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48275862 0.50000000 1.0 0.00000000 0.46551724 0.50000000 1.0 0.00000000 0.44827586 0.50000000 1.0 0.00000000 0.43103448 0.50000000 1.0 0.00000000 0.41379310 0.50000000 1.0 0.00000000 0.39655172 0.50000000 1.0 0.00000000 0.37931034 0.50000000 1.0 0.00000000 0.36206897 0.50000000 1.0 0.00000000 0.34482759 0.50000000 1.0 0.00000000 0.32758621 0.50000000 1.0 0.00000000 0.31034483 0.50000000 1.0 0.00000000 0.29310345 0.50000000 1.0 0.00000000 0.27586207 0.50000000 1.0 0.00000000 0.25862069 0.50000000 1.0 0.00000000 0.24137931 0.50000000 1.0 0.00000000 0.22413793 0.50000000 1.0 0.00000000 0.20689655 0.50000000 1.0 0.00000000 0.18965517 0.50000000 1.0 0.00000000 0.17241379 0.50000000 1.0 0.00000000 0.15517241 0.50000000 1.0 0.00000000 0.13793103 0.50000000 1.0 0.00000000 0.12068966 0.50000000 1.0 0.00000000 0.10344828 0.50000000 1.0 0.00000000 0.08620690 0.50000000 1.0 0.00000000 0.06896552 0.50000000 1.0 0.00000000 0.05172414 0.50000000 1.0 0.00000000 0.03448276 0.50000000 1.0 0.00000000 0.01724138 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02380952 1.0 0.00000000 0.50000000 0.04761905 1.0 0.00000000 0.50000000 0.07142857 1.0 0.00000000 0.50000000 0.09523810 1.0 0.00000000 0.50000000 0.11904762 1.0 0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19047619 1.0 0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.23809524 1.0 0.00000000 0.50000000 0.26190476 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.30952381 1.0 -0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.38095238 1.0 -0.00000000 0.50000000 0.40476190 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.45238095 1.0 0.00000000 0.50000000 0.47619048 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47619048 1.0 0.50000000 0.00000000 0.45238095 1.0 0.50000000 -0.00000000 0.42857143 1.0 0.50000000 -0.00000000 0.40476190 1.0 0.50000000 0.00000000 0.38095238 1.0 0.50000000 -0.00000000 0.35714286 1.0 0.50000000 -0.00000000 0.33333333 1.0 0.50000000 -0.00000000 0.30952381 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 -0.00000000 0.26190476 1.0 0.50000000 -0.00000000 0.23809524 1.0 0.50000000 -0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19047619 1.0 0.50000000 -0.00000000 0.16666667 1.0 0.50000000 -0.00000000 0.14285714 1.0 0.50000000 -0.00000000 0.11904762 1.0 0.50000000 -0.00000000 0.09523810 1.0 0.50000000 -0.00000000 0.07142857 1.0 0.50000000 -0.00000000 0.04761905 1.0 0.50000000 -0.00000000 0.02380952 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02380952 1.0 0.50000000 0.50000000 0.04761905 1.0 0.50000000 0.50000000 0.07142857 1.0 0.50000000 0.50000000 0.09523810 1.0 0.50000000 0.50000000 0.11904762 1.0 0.50000000 0.50000000 0.14285714 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19047619 1.0 0.50000000 0.50000000 0.21428571 1.0 0.50000000 0.50000000 0.23809524 1.0 0.50000000 0.50000000 0.26190476 1.0 0.50000000 0.50000000 0.28571429 1.0 0.50000000 0.50000000 0.30952381 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.35714286 1.0 0.50000000 0.50000000 0.38095238 1.0 0.50000000 0.50000000 0.40476190 1.0 0.50000000 0.50000000 0.42857143 1.0 0.50000000 0.50000000 0.45238095 1.0 0.50000000 0.50000000 0.47619048 1.0 0.50000000 0.50000000 0.50000000 1.0