! Pwscf input file created with ciftopw.py ! Compound: As2Ru &control calculation = 'bands' prefix = 'As2Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.6096515983464998 celldm(2) = 1.8284992420414352 celldm(3) = 2.0830048846218627 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 444 0.00000000 0.00000000 0.00000000 1.0 0.00943396 0.00000000 0.00000000 1.0 0.01886792 0.00000000 0.00000000 1.0 0.02830189 0.00000000 0.00000000 1.0 0.03773585 0.00000000 0.00000000 1.0 0.04716981 0.00000000 0.00000000 1.0 0.05660377 0.00000000 0.00000000 1.0 0.06603774 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