! Pwscf input file created with ciftopw.py ! Compound: Y2AlGe3 &control calculation = 'bands' prefix = 'Y2AlGe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9160621679209999 celldm(2) = 1.6197183098591550 celldm(3) = 4.2196228216758174 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 39.00000000 ecutrho = 258.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.11842105 -0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 -0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 -0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 -0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 0.00000000 1.0 0.34210526 -0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 -0.00000000 0.00000000 1.0 0.40789474 0.00000000 0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.43421053 0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 -0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02083333 0.00000000 1.0 0.50000000 0.04166667 0.00000000 1.0 0.50000000 0.06250000 0.00000000 1.0 0.50000000 0.08333333 0.00000000 1.0 0.50000000 0.10416667 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.14583333 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18750000 0.00000000 1.0 0.50000000 0.20833333 0.00000000 1.0 0.50000000 0.22916667 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27083333 0.00000000 1.0 0.50000000 0.29166667 0.00000000 1.0 0.50000000 0.31250000 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.35416667 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.39583333 0.00000000 1.0 0.50000000 0.41666667 0.00000000 1.0 0.50000000 0.43750000 0.00000000 1.0 0.50000000 0.45833333 0.00000000 1.0 0.50000000 0.47916667 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48684211 0.50000000 0.00000000 1.0 0.47368421 0.50000000 0.00000000 1.0 0.46052632 0.50000000 0.00000000 1.0 0.44736842 0.50000000 0.00000000 1.0 0.43421053 0.50000000 0.00000000 1.0 0.42105263 0.50000000 0.00000000 1.0 0.40789474 0.50000000 0.00000000 1.0 0.39473684 0.50000000 0.00000000 1.0 0.38157895 0.50000000 0.00000000 1.0 0.36842105 0.50000000 0.00000000 1.0 0.35526316 0.50000000 0.00000000 1.0 0.34210526 0.50000000 0.00000000 1.0 0.32894737 0.50000000 0.00000000 1.0 0.31578947 0.50000000 0.00000000 1.0 0.30263158 0.50000000 0.00000000 1.0 0.28947368 0.50000000 0.00000000 1.0 0.27631579 0.50000000 0.00000000 1.0 0.26315789 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23684211 0.50000000 0.00000000 1.0 0.22368421 0.50000000 0.00000000 1.0 0.21052632 0.50000000 0.00000000 1.0 0.19736842 0.50000000 0.00000000 1.0 0.18421053 0.50000000 0.00000000 1.0 0.17105263 0.50000000 0.00000000 1.0 0.15789474 0.50000000 0.00000000 1.0 0.14473684 0.50000000 0.00000000 1.0 0.13157895 0.50000000 0.00000000 1.0 0.11842105 0.50000000 0.00000000 1.0 0.10526316 0.50000000 0.00000000 1.0 0.09210526 0.50000000 0.00000000 1.0 0.07894737 0.50000000 0.00000000 1.0 0.06578947 0.50000000 0.00000000 1.0 0.05263158 0.50000000 0.00000000 1.0 0.03947368 0.50000000 0.00000000 1.0 0.02631579 0.50000000 0.00000000 1.0 0.01315789 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47916667 0.00000000 1.0 0.00000000 0.45833333 0.00000000 1.0 0.00000000 0.43750000 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.39583333 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.35416667 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31250000 0.00000000 1.0 0.00000000 0.29166667 0.00000000 1.0 0.00000000 0.27083333 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22916667 0.00000000 1.0 0.00000000 0.20833333 0.00000000 1.0 0.00000000 0.18750000 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.14583333 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.10416667 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.04166667 0.00000000 1.0 0.00000000 0.02083333 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 -0.00000000 0.50000000 1.0 0.02631579 -0.00000000 0.50000000 1.0 0.03947368 0.00000000 0.50000000 1.0 0.05263158 0.00000000 0.50000000 1.0 0.06578947 0.00000000 0.50000000 1.0 0.07894737 -0.00000000 0.50000000 1.0 0.09210526 0.00000000 0.50000000 1.0 0.10526316 0.00000000 0.50000000 1.0 0.11842105 0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.14473684 0.00000000 0.50000000 1.0 0.15789474 0.00000000 0.50000000 1.0 0.17105263 0.00000000 0.50000000 1.0 0.18421053 0.00000000 0.50000000 1.0 0.19736842 -0.00000000 0.50000000 1.0 0.21052632 0.00000000 0.50000000 1.0 0.22368421 0.00000000 0.50000000 1.0 0.23684211 -0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26315789 -0.00000000 0.50000000 1.0 0.27631579 -0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.30263158 0.00000000 0.50000000 1.0 0.31578947 -0.00000000 0.50000000 1.0 0.32894737 0.00000000 0.50000000 1.0 0.34210526 -0.00000000 0.50000000 1.0 0.35526316 0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.38157895 0.00000000 0.50000000 1.0 0.39473684 -0.00000000 0.50000000 1.0 0.40789474 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.43421053 0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.46052632 0.00000000 0.50000000 1.0 0.47368421 -0.00000000 0.50000000 1.0 0.48684211 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.02083333 0.50000000 1.0 0.50000000 0.04166667 0.50000000 1.0 0.50000000 0.06250000 0.50000000 1.0 0.50000000 0.08333333 0.50000000 1.0 0.50000000 0.10416667 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.14583333 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18750000 0.50000000 1.0 0.50000000 0.20833333 0.50000000 1.0 0.50000000 0.22916667 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27083333 0.50000000 1.0 0.50000000 0.29166667 0.50000000 1.0 0.50000000 0.31250000 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.35416667 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.39583333 0.50000000 1.0 0.50000000 0.41666667 0.50000000 1.0 0.50000000 0.43750000 0.50000000 1.0 0.50000000 0.45833333 0.50000000 1.0 0.50000000 0.47916667 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48684211 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.46052632 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.43421053 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.40789474 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.38157895 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.35526316 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.32894737 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.30263158 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.27631579 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.22368421 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.19736842 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.17105263 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.14473684 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.11842105 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.09210526 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.06578947 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.03947368 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.01315789 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47916667 0.50000000 1.0 0.00000000 0.45833333 0.50000000 1.0 0.00000000 0.43750000 0.50000000 1.0 0.00000000 0.41666667 0.50000000 1.0 0.00000000 0.39583333 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.35416667 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.31250000 0.50000000 1.0 0.00000000 0.29166667 0.50000000 1.0 0.00000000 0.27083333 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22916667 0.50000000 1.0 0.00000000 0.20833333 0.50000000 1.0 0.00000000 0.18750000 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.14583333 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.10416667 0.50000000 1.0 0.00000000 0.08333333 0.50000000 1.0 0.00000000 0.06250000 0.50000000 1.0 0.00000000 0.04166667 0.50000000 1.0 0.00000000 0.02083333 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.44444444 1.0 0.50000000 -0.00000000 0.38888889 1.0 0.50000000 -0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 -0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 -0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.50000000 1.0