! Pwscf input file created with pymatgen.py ! Compound: Cu3Ge &control calculation = 'bands' prefix = 'Cu3Ge' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9444080577559992 celldm(2) = 1.0889628924833494 celldm(3) = 1.2540437678401524 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 424 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 0.01428571 0.00000000 1.0 0.50000000 0.02857143 0.00000000 1.0 0.50000000 0.04285714 0.00000000 1.0 0.50000000 0.05714286 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.08571429 0.00000000 1.0 0.50000000 0.10000000 0.00000000 1.0 0.50000000 0.11428571 0.00000000 1.0 0.50000000 0.12857143 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.15714286 0.00000000 1.0 0.50000000 0.17142857 0.00000000 1.0 0.50000000 0.18571429 0.00000000 1.0 0.50000000 0.20000000 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.22857143 0.00000000 1.0 0.50000000 0.24285714 0.00000000 1.0 0.50000000 0.25714286 0.00000000 1.0 0.50000000 0.27142857 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.30000000 0.00000000 1.0 0.50000000 0.31428571 0.00000000 1.0 0.50000000 0.32857143 0.00000000 1.0 0.50000000 0.34285714 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.37142857 0.00000000 1.0 0.50000000 0.38571429 0.00000000 1.0 0.50000000 0.40000000 0.00000000 1.0 0.50000000 0.41428571 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.44285714 0.00000000 1.0 0.50000000 0.45714286 0.00000000 1.0 0.50000000 0.47142857 0.00000000 1.0 0.50000000 0.48571429 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 0.48571429 0.00000000 1.0 0.00000000 0.47142857 0.00000000 1.0 0.00000000 0.45714286 0.00000000 1.0 0.00000000 0.44285714 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.41428571 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.38571429 0.00000000 1.0 0.00000000 0.37142857 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.34285714 0.00000000 1.0 0.00000000 0.32857143 0.00000000 1.0 0.00000000 0.31428571 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.27142857 0.00000000 1.0 0.00000000 0.25714286 0.00000000 1.0 0.00000000 0.24285714 0.00000000 1.0 0.00000000 0.22857143 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.18571429 0.00000000 1.0 0.00000000 0.17142857 0.00000000 1.0 0.00000000 0.15714286 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.12857143 0.00000000 1.0 0.00000000 0.11428571 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.08571429 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.05714286 0.00000000 1.0 0.00000000 0.04285714 0.00000000 1.0 0.00000000 0.02857143 0.00000000 1.0 0.00000000 0.01428571 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11666667 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18333333 1.0 0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21666667 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.28333333 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31666667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.38333333 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.48333333 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 0.01428571 0.50000000 1.0 0.50000000 0.02857143 0.50000000 1.0 0.50000000 0.04285714 0.50000000 1.0 0.50000000 0.05714286 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.08571429 0.50000000 1.0 0.50000000 0.10000000 0.50000000 1.0 0.50000000 0.11428571 0.50000000 1.0 0.50000000 0.12857143 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.15714286 0.50000000 1.0 0.50000000 0.17142857 0.50000000 1.0 0.50000000 0.18571429 0.50000000 1.0 0.50000000 0.20000000 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.22857143 0.50000000 1.0 0.50000000 0.24285714 0.50000000 1.0 0.50000000 0.25714286 0.50000000 1.0 0.50000000 0.27142857 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.30000000 0.50000000 1.0 0.50000000 0.31428571 0.50000000 1.0 0.50000000 0.32857143 0.50000000 1.0 0.50000000 0.34285714 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.37142857 0.50000000 1.0 0.50000000 0.38571429 0.50000000 1.0 0.50000000 0.40000000 0.50000000 1.0 0.50000000 0.41428571 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.44285714 0.50000000 1.0 0.50000000 0.45714286 0.50000000 1.0 0.50000000 0.47142857 0.50000000 1.0 0.50000000 0.48571429 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 0.48571429 0.50000000 1.0 0.00000000 0.47142857 0.50000000 1.0 0.00000000 0.45714286 0.50000000 1.0 0.00000000 0.44285714 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.41428571 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.38571429 0.50000000 1.0 0.00000000 0.37142857 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.34285714 0.50000000 1.0 0.00000000 0.32857143 0.50000000 1.0 0.00000000 0.31428571 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.27142857 0.50000000 1.0 0.00000000 0.25714286 0.50000000 1.0 0.00000000 0.24285714 0.50000000 1.0 0.00000000 0.22857143 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.18571429 0.50000000 1.0 0.00000000 0.17142857 0.50000000 1.0 0.00000000 0.15714286 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.12857143 0.50000000 1.0 0.00000000 0.11428571 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.08571429 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.05714286 0.50000000 1.0 0.00000000 0.04285714 0.50000000 1.0 0.00000000 0.02857143 0.50000000 1.0 0.00000000 0.01428571 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01666667 1.0 0.00000000 0.50000000 0.03333333 1.0 0.00000000 0.50000000 0.05000000 1.0 0.00000000 0.50000000 0.06666667 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.11666667 1.0 0.00000000 0.50000000 0.13333333 1.0 0.00000000 0.50000000 0.15000000 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18333333 1.0 0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.21666667 1.0 0.00000000 0.50000000 0.23333333 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26666667 1.0 0.00000000 0.50000000 0.28333333 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.31666667 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35000000 1.0 0.00000000 0.50000000 0.36666667 1.0 0.00000000 0.50000000 0.38333333 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.43333333 1.0 0.00000000 0.50000000 0.45000000 1.0 0.00000000 0.50000000 0.46666667 1.0 0.00000000 0.50000000 0.48333333 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48333333 1.0 0.50000000 0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.38333333 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31666667 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.28333333 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23333333 1.0 0.50000000 0.00000000 0.21666667 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.18333333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 -0.00000000 0.13333333 1.0 0.50000000 0.00000000 0.11666667 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06666667 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.01666667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01666667 1.0 0.50000000 0.50000000 0.03333333 1.0 0.50000000 0.50000000 0.05000000 1.0 0.50000000 0.50000000 0.06666667 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.11666667 1.0 0.50000000 0.50000000 0.13333333 1.0 0.50000000 0.50000000 0.15000000 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.18333333 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.21666667 1.0 0.50000000 0.50000000 0.23333333 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26666667 1.0 0.50000000 0.50000000 0.28333333 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.31666667 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.35000000 1.0 0.50000000 0.50000000 0.36666667 1.0 0.50000000 0.50000000 0.38333333 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.43333333 1.0 0.50000000 0.50000000 0.45000000 1.0 0.50000000 0.50000000 0.46666667 1.0 0.50000000 0.50000000 0.48333333 1.0 0.50000000 0.50000000 0.50000000 1.0