! Pwscf input file created with ciftopw.py ! Compound: AsPO4 &control calculation = 'bands' prefix = 'AsPO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4919046701481005 celldm(2) = 1.4342113121901690 celldm(3) = 1.6786119572358598 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 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 As 74.9216 As.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 304 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 -0.00000000 0.00000000 1.0 0.09375000 -0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 -0.00000000 0.00000000 1.0 0.15625000 -0.00000000 0.00000000 1.0 0.17187500 -0.00000000 0.00000000 1.0 0.18750000 -0.00000000 0.00000000 1.0 0.20312500 -0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 -0.00000000 0.00000000 1.0 0.28125000 -0.00000000 0.00000000 1.0 0.29687500 -0.00000000 0.00000000 1.0 0.31250000 -0.00000000 0.00000000 1.0 0.32812500 -0.00000000 0.00000000 1.0 0.34375000 -0.00000000 0.00000000 1.0 0.35937500 -0.00000000 0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.39062500 -0.00000000 0.00000000 1.0 0.40625000 -0.00000000 0.00000000 1.0 0.42187500 -0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 -0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02272727 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06818182 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.11363636 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15909091 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.20454545 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.29545455 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.34090909 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.38636364 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.43181818 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.47727273 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.45312500 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42187500 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.39062500 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35937500 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.32812500 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.29687500 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.26562500 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23437500 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.20312500 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17187500 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.14062500 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10937500 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.07812500 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.04687500 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.01562500 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 -0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 -0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 -0.00000000 0.50000000 1.0 0.03125000 0.00000000 0.50000000 1.0 0.04687500 0.00000000 0.50000000 1.0 0.06250000 -0.00000000 0.50000000 1.0 0.07812500 0.00000000 0.50000000 1.0 0.09375000 -0.00000000 0.50000000 1.0 0.10937500 -0.00000000 0.50000000 1.0 0.12500000 -0.00000000 0.50000000 1.0 0.14062500 -0.00000000 0.50000000 1.0 0.15625000 -0.00000000 0.50000000 1.0 0.17187500 -0.00000000 0.50000000 1.0 0.18750000 -0.00000000 0.50000000 1.0 0.20312500 -0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.23437500 -0.00000000 0.50000000 1.0 0.25000000 -0.00000000 0.50000000 1.0 0.26562500 -0.00000000 0.50000000 1.0 0.28125000 -0.00000000 0.50000000 1.0 0.29687500 -0.00000000 0.50000000 1.0 0.31250000 -0.00000000 0.50000000 1.0 0.32812500 -0.00000000 0.50000000 1.0 0.34375000 -0.00000000 0.50000000 1.0 0.35937500 -0.00000000 0.50000000 1.0 0.37500000 -0.00000000 0.50000000 1.0 0.39062500 -0.00000000 0.50000000 1.0 0.40625000 -0.00000000 0.50000000 1.0 0.42187500 -0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45312500 -0.00000000 0.50000000 1.0 0.46875000 -0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.02272727 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06818182 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.11363636 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15909091 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.20454545 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.29545455 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.34090909 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.38636364 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.43181818 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.47727273 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48437500 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.45312500 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.42187500 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.39062500 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.35937500 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.32812500 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.29687500 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.26562500 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23437500 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.20312500 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.17187500 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.14062500 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.10937500 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.07812500 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.04687500 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.01562500 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47727273 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.02272727 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 -0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 -0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47368421 1.0 0.50000000 -0.00000000 0.44736842 1.0 0.50000000 -0.00000000 0.42105263 1.0 0.50000000 -0.00000000 0.39473684 1.0 0.50000000 -0.00000000 0.36842105 1.0 0.50000000 -0.00000000 0.34210526 1.0 0.50000000 0.00000000 0.31578947 1.0 0.50000000 -0.00000000 0.28947368 1.0 0.50000000 -0.00000000 0.26315789 1.0 0.50000000 -0.00000000 0.23684211 1.0 0.50000000 -0.00000000 0.21052632 1.0 0.50000000 0.00000000 0.18421053 1.0 0.50000000 -0.00000000 0.15789474 1.0 0.50000000 -0.00000000 0.13157895 1.0 0.50000000 -0.00000000 0.10526316 1.0 0.50000000 -0.00000000 0.07894737 1.0 0.50000000 -0.00000000 0.05263158 1.0 0.50000000 -0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0