! Pwscf input file created with ciftopw.py ! Compound: Y3Ru &control calculation = 'bands' prefix = 'Y3Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9487374284470000 celldm(2) = 1.1565712478253991 celldm(3) = 1.4537403131424955 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 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 0.48000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.02000000 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 0.02777778 1.0 -0.00000000 -0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.19444444 1.0 -0.00000000 -0.00000000 0.22222222 1.0 -0.00000000 -0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 -0.00000000 0.30555556 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.36111111 1.0 -0.00000000 -0.00000000 0.38888889 1.0 -0.00000000 -0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.02000000 -0.00000000 0.50000000 1.0 0.04000000 0.00000000 0.50000000 1.0 0.06000000 0.00000000 0.50000000 1.0 0.08000000 0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.12000000 0.00000000 0.50000000 1.0 0.14000000 -0.00000000 0.50000000 1.0 0.16000000 0.00000000 0.50000000 1.0 0.18000000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22000000 0.00000000 0.50000000 1.0 0.24000000 0.00000000 0.50000000 1.0 0.26000000 0.00000000 0.50000000 1.0 0.28000000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32000000 0.00000000 0.50000000 1.0 0.34000000 0.00000000 0.50000000 1.0 0.36000000 -0.00000000 0.50000000 1.0 0.38000000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42000000 0.00000000 0.50000000 1.0 0.44000000 0.00000000 0.50000000 1.0 0.46000000 -0.00000000 0.50000000 1.0 0.48000000 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 0.48000000 0.50000000 0.50000000 1.0 0.46000000 0.50000000 0.50000000 1.0 0.44000000 0.50000000 0.50000000 1.0 0.42000000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38000000 0.50000000 0.50000000 1.0 0.36000000 0.50000000 0.50000000 1.0 0.34000000 0.50000000 0.50000000 1.0 0.32000000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28000000 0.50000000 0.50000000 1.0 0.26000000 0.50000000 0.50000000 1.0 0.24000000 0.50000000 0.50000000 1.0 0.22000000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18000000 0.50000000 0.50000000 1.0 0.16000000 0.50000000 0.50000000 1.0 0.14000000 0.50000000 0.50000000 1.0 0.12000000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08000000 0.50000000 0.50000000 1.0 0.06000000 0.50000000 0.50000000 1.0 0.04000000 0.50000000 0.50000000 1.0 0.02000000 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 0.02777778 1.0 -0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.19444444 1.0 -0.00000000 0.50000000 0.22222222 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.30555556 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36111111 1.0 -0.00000000 0.50000000 0.38888889 1.0 -0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.47222222 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.50000000 1.0