! Pwscf input file created with ciftopw.py ! Compound: Ca4P2O &control calculation = 'bands' prefix = 'Ca4P2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4838405780917316 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8493892161229786 celldm(5) = -0.8493892161229786 celldm(6) = 0.6987784322459577 nat = 7 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-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 305 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.03000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.07000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.09000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.13000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.17000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.19000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.23000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.27000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.29000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.33000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.37000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.39000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41000000 1.0 0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.43000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.47000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.49000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00886583 0.00886583 0.50000000 1.0 -0.01773166 0.01773166 0.50000000 1.0 -0.02659749 0.02659749 0.50000000 1.0 -0.03546331 0.03546331 0.50000000 1.0 -0.04432914 0.04432914 0.50000000 1.0 -0.04432914 0.04432914 0.50000000 1.0 -0.05144900 0.05144900 0.49288014 1.0 -0.05856886 0.05856886 0.48576029 1.0 -0.06568871 0.06568871 0.47864043 1.0 -0.07280857 0.07280857 0.47152057 1.0 -0.07992843 0.07992843 0.46440071 1.0 -0.08704829 0.08704829 0.45728086 1.0 -0.09416814 0.09416814 0.45016100 1.0 -0.10128800 0.10128800 0.44304114 1.0 -0.10840786 0.10840786 0.43592129 1.0 -0.11552771 0.11552771 0.42880143 1.0 -0.12264757 0.12264757 0.42168157 1.0 -0.12976743 0.12976743 0.41456171 1.0 -0.13688729 0.13688729 0.40744186 1.0 -0.14400714 0.14400714 0.40032200 1.0 -0.15112700 0.15112700 0.39320214 1.0 -0.15824686 0.15824686 0.38608229 1.0 -0.16536671 0.16536671 0.37896243 1.0 -0.17248657 0.17248657 0.37184257 1.0 -0.17960643 0.17960643 0.36472271 1.0 -0.18672629 0.18672629 0.35760286 1.0 -0.19384614 0.19384614 0.35048300 1.0 -0.20096600 0.20096600 0.34336314 1.0 -0.20808586 0.20808586 0.33624329 1.0 -0.21520571 0.21520571 0.32912343 1.0 -0.22232557 0.22232557 0.32200357 1.0 -0.22944543 0.22944543 0.31488371 1.0 -0.23656529 0.23656529 0.30776386 1.0 -0.24368514 0.24368514 0.30064400 1.0 -0.25080500 0.25080500 0.29352414 1.0 -0.25792486 0.25792486 0.28640429 1.0 -0.26504471 0.26504471 0.27928443 1.0 -0.27216457 0.27216457 0.27216457 1.0 -0.27216457 0.27216457 0.27216457 1.0 -0.26518599 0.26518599 0.26518599 1.0 -0.25820741 0.25820741 0.25820741 1.0 -0.25122884 0.25122884 0.25122884 1.0 -0.24425026 0.24425026 0.24425026 1.0 -0.23727168 0.23727168 0.23727168 1.0 -0.23029310 0.23029310 0.23029310 1.0 -0.22331452 0.22331452 0.22331452 1.0 -0.21633594 0.21633594 0.21633594 1.0 -0.20935736 0.20935736 0.20935736 1.0 -0.20237878 0.20237878 0.20237878 1.0 -0.19540021 0.19540021 0.19540021 1.0 -0.18842163 0.18842163 0.18842163 1.0 -0.18144305 0.18144305 0.18144305 1.0 -0.17446447 0.17446447 0.17446447 1.0 -0.16748589 0.16748589 0.16748589 1.0 -0.16050731 0.16050731 0.16050731 1.0 -0.15352873 0.15352873 0.15352873 1.0 -0.14655015 0.14655015 0.14655015 1.0 -0.13957158 0.13957158 0.13957158 1.0 -0.13259300 0.13259300 0.13259300 1.0 -0.12561442 0.12561442 0.12561442 1.0 -0.11863584 0.11863584 0.11863584 1.0 -0.11165726 0.11165726 0.11165726 1.0 -0.10467868 0.10467868 0.10467868 1.0 -0.09770010 0.09770010 0.09770010 1.0 -0.09072152 0.09072152 0.09072152 1.0 -0.08374295 0.08374295 0.08374295 1.0 -0.07676437 0.07676437 0.07676437 1.0 -0.06978579 0.06978579 0.06978579 1.0 -0.06280721 0.06280721 0.06280721 1.0 -0.05582863 0.05582863 0.05582863 1.0 -0.04885005 0.04885005 0.04885005 1.0 -0.04187147 0.04187147 0.04187147 1.0 -0.03489289 0.03489289 0.03489289 1.0 -0.02791432 0.02791432 0.02791432 1.0 -0.02093574 0.02093574 0.02093574 1.0 -0.01395716 0.01395716 0.01395716 1.0 -0.00697858 0.00697858 0.00697858 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.02380952 1.0 0.04761905 0.04761905 -0.04761905 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.09523810 0.09523810 -0.09523810 1.0 0.11904762 0.11904762 -0.11904762 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.19047619 0.19047619 -0.19047619 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.23809524 0.23809524 -0.23809524 1.0 0.26190476 0.26190476 -0.26190476 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.30952381 0.30952381 -0.30952381 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.38095238 0.38095238 -0.38095238 1.0 0.40476190 0.40476190 -0.40476190 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.45238095 0.45238095 -0.45238095 1.0 0.47619048 0.47619048 -0.47619048 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49288014 0.50711986 -0.49288014 1.0 0.48576029 0.51423971 -0.48576029 1.0 0.47864043 0.52135957 -0.47864043 1.0 0.47152057 0.52847943 -0.47152057 1.0 0.46440071 0.53559929 -0.46440071 1.0 0.45728086 0.54271914 -0.45728086 1.0 0.45016100 0.54983900 -0.45016100 1.0 0.44304114 0.55695886 -0.44304114 1.0 0.43592129 0.56407871 -0.43592129 1.0 0.42880143 0.57119857 -0.42880143 1.0 0.42168157 0.57831843 -0.42168157 1.0 0.41456171 0.58543829 -0.41456171 1.0 0.40744186 0.59255814 -0.40744186 1.0 0.40032200 0.59967800 -0.40032200 1.0 0.39320214 0.60679786 -0.39320214 1.0 0.38608229 0.61391771 -0.38608229 1.0 0.37896243 0.62103757 -0.37896243 1.0 0.37184257 0.62815743 -0.37184257 1.0 0.36472271 0.63527729 -0.36472271 1.0 0.35760286 0.64239714 -0.35760286 1.0 0.35048300 0.64951700 -0.35048300 1.0 0.34336314 0.65663686 -0.34336314 1.0 0.33624329 0.66375671 -0.33624329 1.0 0.32912343 0.67087657 -0.32912343 1.0 0.32200357 0.67799643 -0.32200357 1.0 0.31488371 0.68511629 -0.31488371 1.0 0.30776386 0.69223614 -0.30776386 1.0 0.30064400 0.69935600 -0.30064400 1.0 0.29352414 0.70647586 -0.29352414 1.0 0.28640429 0.71359571 -0.28640429 1.0 0.27928443 0.72071557 -0.27928443 1.0 0.27216457 0.72783543 -0.27216457 1.0 0.27216457 0.72783543 -0.27216457 1.0 0.24742234 0.70712312 -0.24742234 1.0 0.22268010 0.68641081 -0.22268010 1.0 0.19793787 0.66569849 -0.19793787 1.0 0.17319564 0.64498618 -0.17319564 1.0 0.14845340 0.62427387 -0.14845340 1.0 0.12371117 0.60356156 -0.12371117 1.0 0.09896894 0.58284925 -0.09896894 1.0 0.07422670 0.56213694 -0.07422670 1.0 0.04948447 0.54142462 -0.04948447 1.0 0.02474223 0.52071231 -0.02474223 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00714286 0.49285714 0.00714286 1.0 0.01428571 0.48571429 0.01428571 1.0 0.02142857 0.47857143 0.02142857 1.0 0.02857143 0.47142857 0.02857143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04285714 0.45714286 0.04285714 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05714286 0.44285714 0.05714286 1.0 0.06428571 0.43571429 0.06428571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07857143 0.42142857 0.07857143 1.0 0.08571429 0.41428571 0.08571429 1.0 0.09285714 0.40714286 0.09285714 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11428571 0.38571429 0.11428571 1.0 0.12142857 0.37857143 0.12142857 1.0 0.12857143 0.37142857 0.12857143 1.0 0.13571429 0.36428571 0.13571429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15714286 0.34285714 0.15714286 1.0 0.16428571 0.33571429 0.16428571 1.0 0.17142857 0.32857143 0.17142857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18571429 0.31428571 0.18571429 1.0 0.19285714 0.30714286 0.19285714 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20714286 0.29285714 0.20714286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22142857 0.27857143 0.22142857 1.0 0.22857143 0.27142857 0.22857143 1.0 0.23571429 0.26428571 0.23571429 1.0 0.24285714 0.25714286 0.24285714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27083333 0.27083333 0.22547257 1.0 0.29166667 0.29166667 0.20094514 1.0 0.31250000 0.31250000 0.17641771 1.0 0.33333333 0.33333333 0.15189029 1.0 0.35416667 0.35416667 0.12736286 1.0 0.37500000 0.37500000 0.10283543 1.0 0.39583333 0.39583333 0.07830800 1.0 0.41666667 0.41666667 0.05378057 1.0 0.43750000 0.43750000 0.02925314 1.0 0.45833333 0.45833333 0.00472571 1.0 0.47916667 0.47916667 -0.01980171 1.0 0.50000000 0.50000000 -0.04432914 1.0 0.50000000 0.50000000 -0.04432914 1.0 0.50000000 0.50000000 -0.05423503 1.0 0.50000000 0.50000000 -0.06414092 1.0 0.50000000 0.50000000 -0.07404681 1.0 0.50000000 0.50000000 -0.08395270 1.0 0.50000000 0.50000000 -0.09385858 1.0 0.50000000 0.50000000 -0.10376447 1.0 0.50000000 0.50000000 -0.11367036 1.0 0.50000000 0.50000000 -0.12357625 1.0 0.50000000 0.50000000 -0.13348214 1.0 0.50000000 0.50000000 -0.14338802 1.0 0.50000000 0.50000000 -0.15329391 1.0 0.50000000 0.50000000 -0.16319980 1.0 0.50000000 0.50000000 -0.17310569 1.0 0.50000000 0.50000000 -0.18301158 1.0 0.50000000 0.50000000 -0.19291747 1.0 0.50000000 0.50000000 -0.20282335 1.0 0.50000000 0.50000000 -0.21272924 1.0 0.50000000 0.50000000 -0.22263513 1.0 0.50000000 0.50000000 -0.23254102 1.0 0.50000000 0.50000000 -0.24244691 1.0 0.50000000 0.50000000 -0.25235280 1.0 0.50000000 0.50000000 -0.26225868 1.0 0.50000000 0.50000000 -0.27216457 1.0 0.50000000 0.50000000 -0.28207046 1.0 0.50000000 0.50000000 -0.29197635 1.0 0.50000000 0.50000000 -0.30188224 1.0 0.50000000 0.50000000 -0.31178812 1.0 0.50000000 0.50000000 -0.32169401 1.0 0.50000000 0.50000000 -0.33159990 1.0 0.50000000 0.50000000 -0.34150579 1.0 0.50000000 0.50000000 -0.35141168 1.0 0.50000000 0.50000000 -0.36131757 1.0 0.50000000 0.50000000 -0.37122345 1.0 0.50000000 0.50000000 -0.38112934 1.0 0.50000000 0.50000000 -0.39103523 1.0 0.50000000 0.50000000 -0.40094112 1.0 0.50000000 0.50000000 -0.41084701 1.0 0.50000000 0.50000000 -0.42075289 1.0 0.50000000 0.50000000 -0.43065878 1.0 0.50000000 0.50000000 -0.44056467 1.0 0.50000000 0.50000000 -0.45047056 1.0 0.50000000 0.50000000 -0.46037645 1.0 0.50000000 0.50000000 -0.47028234 1.0 0.50000000 0.50000000 -0.48018822 1.0 0.50000000 0.50000000 -0.49009411 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.02272727 0.47727273 1.0 0.04545455 0.04545455 0.45454545 1.0 0.06818182 0.06818182 0.43181818 1.0 0.09090909 0.09090909 0.40909091 1.0 0.11363636 0.11363636 0.38636364 1.0 0.13636364 0.13636364 0.36363636 1.0 0.15909091 0.15909091 0.34090909 1.0 0.18181818 0.18181818 0.31818182 1.0 0.20454545 0.20454545 0.29545455 1.0 0.22727273 0.22727273 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0