! Pwscf input file created with ciftopw.py ! Compound: SiP &control calculation = 'bands' prefix = 'SiP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.6406742076738254 celldm(2) = 1.0000000000000000 celldm(3) = 1.3091964797357338 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9429159942115699 nat = 24 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 176.00000000 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 Si 28.0855 Si.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 290 0.00000000 0.00000000 0.00000000 1.0 0.00547543 0.00547543 0.00000000 1.0 0.01095086 0.01095086 0.00000000 1.0 0.01642629 0.01642629 0.00000000 1.0 0.02190171 0.02190171 0.00000000 1.0 0.02737714 0.02737714 0.00000000 1.0 0.03285257 0.03285257 0.00000000 1.0 0.03832800 0.03832800 0.00000000 1.0 0.04380343 0.04380343 0.00000000 1.0 0.04927886 0.04927886 0.00000000 1.0 0.05475429 0.05475429 0.00000000 1.0 0.06022971 0.06022971 0.00000000 1.0 0.06570514 0.06570514 0.00000000 1.0 0.07118057 0.07118057 0.00000000 1.0 0.07665600 0.07665600 0.00000000 1.0 0.08213143 0.08213143 0.00000000 1.0 0.08760686 0.08760686 0.00000000 1.0 0.09308229 0.09308229 0.00000000 1.0 0.09855772 0.09855772 0.00000000 1.0 0.10403314 0.10403314 0.00000000 1.0 0.10950857 0.10950857 0.00000000 1.0 0.11498400 0.11498400 0.00000000 1.0 0.12045943 0.12045943 0.00000000 1.0 0.12593486 0.12593486 0.00000000 1.0 0.13141029 0.13141029 0.00000000 1.0 0.13688572 0.13688572 0.00000000 1.0 0.14236114 0.14236114 0.00000000 1.0 0.14783657 0.14783657 0.00000000 1.0 0.15331200 0.15331200 0.00000000 1.0 0.15878743 0.15878743 0.00000000 1.0 0.16426286 0.16426286 0.00000000 1.0 0.16973829 0.16973829 0.00000000 1.0 0.17521372 0.17521372 0.00000000 1.0 0.18068914 0.18068914 0.00000000 1.0 0.18616457 0.18616457 0.00000000 1.0 0.19164000 0.19164000 0.00000000 1.0 0.19711543 0.19711543 0.00000000 1.0 0.20259086 0.20259086 0.00000000 1.0 0.20806629 0.20806629 0.00000000 1.0 0.21354172 0.21354172 0.00000000 1.0 0.21901715 0.21901715 0.00000000 1.0 0.22449257 0.22449257 0.00000000 1.0 0.22996800 0.22996800 0.00000000 1.0 0.23544343 0.23544343 0.00000000 1.0 0.24091886 0.24091886 0.00000000 1.0 0.24639429 0.24639429 0.00000000 1.0 0.25186972 0.25186972 0.00000000 1.0 0.25734515 0.25734515 0.00000000 1.0 0.25734515 0.25734515 0.00000000 1.0 0.22517700 0.28767700 0.00000000 1.0 0.19300886 0.31800886 0.00000000 1.0 0.16084072 0.34834072 0.00000000 1.0 0.12867257 0.37867257 0.00000000 1.0 0.09650443 0.40900443 0.00000000 1.0 0.06433629 0.43933629 0.00000000 1.0 0.03216814 0.46966814 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.04166667 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.20833333 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03216814 0.46966814 0.50000000 1.0 0.06433629 0.43933629 0.50000000 1.0 0.09650443 0.40900443 0.50000000 1.0 0.12867257 0.37867257 0.50000000 1.0 0.16084072 0.34834072 0.50000000 1.0 0.19300886 0.31800886 0.50000000 1.0 0.22517700 0.28767700 0.50000000 1.0 0.25734515 0.25734515 0.50000000 1.0 0.25734515 0.25734515 0.50000000 1.0 0.25186972 0.25186972 0.50000000 1.0 0.24639429 0.24639429 0.50000000 1.0 0.24091886 0.24091886 0.50000000 1.0 0.23544343 0.23544343 0.50000000 1.0 0.22996800 0.22996800 0.50000000 1.0 0.22449257 0.22449257 0.50000000 1.0 0.21901715 0.21901715 0.50000000 1.0 0.21354172 0.21354172 0.50000000 1.0 0.20806629 0.20806629 0.50000000 1.0 0.20259086 0.20259086 0.50000000 1.0 0.19711543 0.19711543 0.50000000 1.0 0.19164000 0.19164000 0.50000000 1.0 0.18616457 0.18616457 0.50000000 1.0 0.18068914 0.18068914 0.50000000 1.0 0.17521372 0.17521372 0.50000000 1.0 0.16973829 0.16973829 0.50000000 1.0 0.16426286 0.16426286 0.50000000 1.0 0.15878743 0.15878743 0.50000000 1.0 0.15331200 0.15331200 0.50000000 1.0 0.14783657 0.14783657 0.50000000 1.0 0.14236114 0.14236114 0.50000000 1.0 0.13688572 0.13688572 0.50000000 1.0 0.13141029 0.13141029 0.50000000 1.0 0.12593486 0.12593486 0.50000000 1.0 0.12045943 0.12045943 0.50000000 1.0 0.11498400 0.11498400 0.50000000 1.0 0.10950857 0.10950857 0.50000000 1.0 0.10403314 0.10403314 0.50000000 1.0 0.09855772 0.09855772 0.50000000 1.0 0.09308229 0.09308229 0.50000000 1.0 0.08760686 0.08760686 0.50000000 1.0 0.08213143 0.08213143 0.50000000 1.0 0.07665600 0.07665600 0.50000000 1.0 0.07118057 0.07118057 0.50000000 1.0 0.06570514 0.06570514 0.50000000 1.0 0.06022971 0.06022971 0.50000000 1.0 0.05475429 0.05475429 0.50000000 1.0 0.04927886 0.04927886 0.50000000 1.0 0.04380343 0.04380343 0.50000000 1.0 0.03832800 0.03832800 0.50000000 1.0 0.03285257 0.03285257 0.50000000 1.0 0.02737714 0.02737714 0.50000000 1.0 0.02190171 0.02190171 0.50000000 1.0 0.01642629 0.01642629 0.50000000 1.0 0.01095086 0.01095086 0.50000000 1.0 0.00547543 0.00547543 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.29166667 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.20833333 1.0 -0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.12500000 1.0 0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49448512 0.50551488 0.00000000 1.0 -0.48897023 0.51102977 0.00000000 1.0 -0.48345535 0.51654465 0.00000000 1.0 -0.47794047 0.52205953 0.00000000 1.0 -0.47242558 0.52757442 0.00000000 1.0 -0.46691070 0.53308930 0.00000000 1.0 -0.46139582 0.53860418 0.00000000 1.0 -0.45588094 0.54411906 0.00000000 1.0 -0.45036605 0.54963395 0.00000000 1.0 -0.44485117 0.55514883 0.00000000 1.0 -0.43933629 0.56066371 0.00000000 1.0 -0.43382140 0.56617860 0.00000000 1.0 -0.42830652 0.57169348 0.00000000 1.0 -0.42279164 0.57720836 0.00000000 1.0 -0.41727675 0.58272325 0.00000000 1.0 -0.41176187 0.58823813 0.00000000 1.0 -0.40624699 0.59375301 0.00000000 1.0 -0.40073211 0.59926789 0.00000000 1.0 -0.39521722 0.60478278 0.00000000 1.0 -0.38970234 0.61029766 0.00000000 1.0 -0.38418746 0.61581254 0.00000000 1.0 -0.37867257 0.62132743 0.00000000 1.0 -0.37315769 0.62684231 0.00000000 1.0 -0.36764281 0.63235719 0.00000000 1.0 -0.36212792 0.63787208 0.00000000 1.0 -0.35661304 0.64338696 0.00000000 1.0 -0.35109816 0.64890184 0.00000000 1.0 -0.34558327 0.65441673 0.00000000 1.0 -0.34006839 0.65993161 0.00000000 1.0 -0.33455351 0.66544649 0.00000000 1.0 -0.32903863 0.67096137 0.00000000 1.0 -0.32352374 0.67647626 0.00000000 1.0 -0.31800886 0.68199114 0.00000000 1.0 -0.31249398 0.68750602 0.00000000 1.0 -0.30697909 0.69302091 0.00000000 1.0 -0.30146421 0.69853579 0.00000000 1.0 -0.29594933 0.70405067 0.00000000 1.0 -0.29043444 0.70956556 0.00000000 1.0 -0.28491956 0.71508044 0.00000000 1.0 -0.27940468 0.72059532 0.00000000 1.0 -0.27388980 0.72611020 0.00000000 1.0 -0.26837491 0.73162509 0.00000000 1.0 -0.26286003 0.73713997 0.00000000 1.0 -0.25734515 0.74265485 0.00000000 1.0 -0.25734515 0.74265485 0.00000000 1.0 -0.25734515 0.74265485 0.04166667 1.0 -0.25734515 0.74265485 0.08333333 1.0 -0.25734515 0.74265485 0.12500000 1.0 -0.25734515 0.74265485 0.16666667 1.0 -0.25734515 0.74265485 0.20833333 1.0 -0.25734515 0.74265485 0.25000000 1.0 -0.25734515 0.74265485 0.29166667 1.0 -0.25734515 0.74265485 0.33333333 1.0 -0.25734515 0.74265485 0.37500000 1.0 -0.25734515 0.74265485 0.41666667 1.0 -0.25734515 0.74265485 0.45833333 1.0 -0.25734515 0.74265485 0.50000000 1.0 -0.25734515 0.74265485 0.50000000 1.0 -0.26286003 0.73713997 0.50000000 1.0 -0.26837491 0.73162509 0.50000000 1.0 -0.27388980 0.72611020 0.50000000 1.0 -0.27940468 0.72059532 0.50000000 1.0 -0.28491956 0.71508044 0.50000000 1.0 -0.29043444 0.70956556 0.50000000 1.0 -0.29594933 0.70405067 0.50000000 1.0 -0.30146421 0.69853579 0.50000000 1.0 -0.30697909 0.69302091 0.50000000 1.0 -0.31249398 0.68750602 0.50000000 1.0 -0.31800886 0.68199114 0.50000000 1.0 -0.32352374 0.67647626 0.50000000 1.0 -0.32903863 0.67096137 0.50000000 1.0 -0.33455351 0.66544649 0.50000000 1.0 -0.34006839 0.65993161 0.50000000 1.0 -0.34558327 0.65441673 0.50000000 1.0 -0.35109816 0.64890184 0.50000000 1.0 -0.35661304 0.64338696 0.50000000 1.0 -0.36212792 0.63787208 0.50000000 1.0 -0.36764281 0.63235719 0.50000000 1.0 -0.37315769 0.62684231 0.50000000 1.0 -0.37867257 0.62132743 0.50000000 1.0 -0.38418746 0.61581254 0.50000000 1.0 -0.38970234 0.61029766 0.50000000 1.0 -0.39521722 0.60478278 0.50000000 1.0 -0.40073211 0.59926789 0.50000000 1.0 -0.40624699 0.59375301 0.50000000 1.0 -0.41176187 0.58823813 0.50000000 1.0 -0.41727675 0.58272325 0.50000000 1.0 -0.42279164 0.57720836 0.50000000 1.0 -0.42830652 0.57169348 0.50000000 1.0 -0.43382140 0.56617860 0.50000000 1.0 -0.43933629 0.56066371 0.50000000 1.0 -0.44485117 0.55514883 0.50000000 1.0 -0.45036605 0.54963395 0.50000000 1.0 -0.45588094 0.54411906 0.50000000 1.0 -0.46139582 0.53860418 0.50000000 1.0 -0.46691070 0.53308930 0.50000000 1.0 -0.47242558 0.52757442 0.50000000 1.0 -0.47794047 0.52205953 0.50000000 1.0 -0.48345535 0.51654465 0.50000000 1.0 -0.48897023 0.51102977 0.50000000 1.0 -0.49448512 0.50551488 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0