! Pwscf input file created with ciftopw.py ! Compound: Na2PSe3 &control calculation = 'bands' prefix = 'Na2PSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8300660373363513 celldm(2) = 1.0000000000000002 celldm(3) = 0.9051111958524375 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1169080031006801 nat = 24 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-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 226 0.00000000 0.00000000 0.00000000 1.0 0.01865269 0.01865269 0.00000000 1.0 0.03730537 0.03730537 0.00000000 1.0 0.05595806 0.05595806 0.00000000 1.0 0.07461074 0.07461074 0.00000000 1.0 0.09326343 0.09326343 0.00000000 1.0 0.11191611 0.11191611 0.00000000 1.0 0.13056880 0.13056880 0.00000000 1.0 0.14922148 0.14922148 0.00000000 1.0 0.16787417 0.16787417 0.00000000 1.0 0.18652685 0.18652685 0.00000000 1.0 0.20517954 0.20517954 0.00000000 1.0 0.22383222 0.22383222 0.00000000 1.0 0.24248491 0.24248491 0.00000000 1.0 0.26113759 0.26113759 0.00000000 1.0 0.27979028 0.27979028 0.00000000 1.0 0.29844296 0.29844296 0.00000000 1.0 0.31709565 0.31709565 0.00000000 1.0 0.33574833 0.33574833 0.00000000 1.0 0.35440102 0.35440102 0.00000000 1.0 0.37305370 0.37305370 0.00000000 1.0 0.39170639 0.39170639 0.00000000 1.0 0.41035907 0.41035907 0.00000000 1.0 0.42901176 0.42901176 0.00000000 1.0 0.44766444 0.44766444 0.00000000 1.0 0.44766444 0.44766444 0.00000000 1.0 0.41968542 0.45093542 0.00000000 1.0 0.39170639 0.45420639 0.00000000 1.0 0.36372736 0.45747736 0.00000000 1.0 0.33574833 0.46074833 0.00000000 1.0 0.30776931 0.46401931 0.00000000 1.0 0.27979028 0.46729028 0.00000000 1.0 0.25181125 0.47056125 0.00000000 1.0 0.22383222 0.47383222 0.00000000 1.0 0.19585319 0.47710319 0.00000000 1.0 0.16787417 0.48037417 0.00000000 1.0 0.13989514 0.48364514 0.00000000 1.0 0.11191611 0.48691611 0.00000000 1.0 0.08393708 0.49018708 0.00000000 1.0 0.05595806 0.49345806 0.00000000 1.0 0.02797903 0.49672903 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02500000 1.0 -0.00000000 0.50000000 0.05000000 1.0 -0.00000000 0.50000000 0.07500000 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.15000000 1.0 -0.00000000 0.50000000 0.17500000 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.22500000 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27500000 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.32500000 1.0 -0.00000000 0.50000000 0.35000000 1.0 -0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.42500000 1.0 -0.00000000 0.50000000 0.45000000 1.0 -0.00000000 0.50000000 0.47500000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02797903 0.49672903 0.50000000 1.0 0.05595806 0.49345806 0.50000000 1.0 0.08393708 0.49018708 0.50000000 1.0 0.11191611 0.48691611 0.50000000 1.0 0.13989514 0.48364514 0.50000000 1.0 0.16787417 0.48037417 0.50000000 1.0 0.19585319 0.47710319 0.50000000 1.0 0.22383222 0.47383222 0.50000000 1.0 0.25181125 0.47056125 0.50000000 1.0 0.27979028 0.46729028 0.50000000 1.0 0.30776931 0.46401931 0.50000000 1.0 0.33574833 0.46074833 0.50000000 1.0 0.36372736 0.45747736 0.50000000 1.0 0.39170639 0.45420639 0.50000000 1.0 0.41968542 0.45093542 0.50000000 1.0 0.44766444 0.44766444 0.50000000 1.0 0.44766444 0.44766444 0.50000000 1.0 0.42901176 0.42901176 0.50000000 1.0 0.41035907 0.41035907 0.50000000 1.0 0.39170639 0.39170639 0.50000000 1.0 0.37305370 0.37305370 0.50000000 1.0 0.35440102 0.35440102 0.50000000 1.0 0.33574833 0.33574833 0.50000000 1.0 0.31709565 0.31709565 0.50000000 1.0 0.29844296 0.29844296 0.50000000 1.0 0.27979028 0.27979028 0.50000000 1.0 0.26113759 0.26113759 0.50000000 1.0 0.24248491 0.24248491 0.50000000 1.0 0.22383222 0.22383222 0.50000000 1.0 0.20517954 0.20517954 0.50000000 1.0 0.18652685 0.18652685 0.50000000 1.0 0.16787417 0.16787417 0.50000000 1.0 0.14922148 0.14922148 0.50000000 1.0 0.13056880 0.13056880 0.50000000 1.0 0.11191611 0.11191611 0.50000000 1.0 0.09326343 0.09326343 0.50000000 1.0 0.07461074 0.07461074 0.50000000 1.0 0.05595806 0.05595806 0.50000000 1.0 0.03730537 0.03730537 0.50000000 1.0 0.01865269 0.01865269 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.45000000 1.0 -0.00000000 -0.00000000 0.42500000 1.0 -0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 -0.00000000 0.30000000 1.0 0.00000000 -0.00000000 0.27500000 1.0 -0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.22500000 1.0 -0.00000000 0.00000000 0.20000000 1.0 0.00000000 -0.00000000 0.17500000 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 -0.00000000 0.07500000 1.0 0.00000000 -0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02083333 0.02083333 0.00000000 1.0 -0.04166667 0.04166667 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.10416667 0.10416667 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14583333 0.14583333 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20833333 0.20833333 0.00000000 1.0 -0.22916667 0.22916667 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27083333 0.27083333 0.00000000 1.0 -0.29166667 0.29166667 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35416667 0.35416667 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39583333 0.39583333 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45833333 0.45833333 0.00000000 1.0 -0.47916667 0.47916667 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48255481 0.51744519 0.00000000 1.0 -0.46510963 0.53489037 0.00000000 1.0 -0.44766444 0.55233556 0.00000000 1.0 -0.44766444 0.55233556 0.00000000 1.0 -0.44766444 0.55233556 0.02500000 1.0 -0.44766444 0.55233556 0.05000000 1.0 -0.44766444 0.55233556 0.07500000 1.0 -0.44766444 0.55233556 0.10000000 1.0 -0.44766444 0.55233556 0.12500000 1.0 -0.44766444 0.55233556 0.15000000 1.0 -0.44766444 0.55233556 0.17500000 1.0 -0.44766444 0.55233556 0.20000000 1.0 -0.44766444 0.55233556 0.22500000 1.0 -0.44766444 0.55233556 0.25000000 1.0 -0.44766444 0.55233556 0.27500000 1.0 -0.44766444 0.55233556 0.30000000 1.0 -0.44766444 0.55233556 0.32500000 1.0 -0.44766444 0.55233556 0.35000000 1.0 -0.44766444 0.55233556 0.37500000 1.0 -0.44766444 0.55233556 0.40000000 1.0 -0.44766444 0.55233556 0.42500000 1.0 -0.44766444 0.55233556 0.45000000 1.0 -0.44766444 0.55233556 0.47500000 1.0 -0.44766444 0.55233556 0.50000000 1.0 -0.44766444 0.55233556 0.50000000 1.0 -0.46510963 0.53489037 0.50000000 1.0 -0.48255481 0.51744519 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47500000 1.0 -0.50000000 0.50000000 0.45000000 1.0 -0.50000000 0.50000000 0.42500000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35000000 1.0 -0.50000000 0.50000000 0.32500000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.27500000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22500000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.17500000 1.0 -0.50000000 0.50000000 0.15000000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.07500000 1.0 -0.50000000 0.50000000 0.05000000 1.0 -0.50000000 0.50000000 0.02500000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.02083333 0.02083333 0.50000000 1.0 -0.04166667 0.04166667 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.10416667 0.10416667 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14583333 0.14583333 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20833333 0.20833333 0.50000000 1.0 -0.22916667 0.22916667 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27083333 0.27083333 0.50000000 1.0 -0.29166667 0.29166667 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35416667 0.35416667 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39583333 0.39583333 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45833333 0.45833333 0.50000000 1.0 -0.47916667 0.47916667 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0