! Pwscf input file created with ciftopw.py ! Compound: Al2B2Ru3 &control calculation = 'bands' prefix = 'Al2B2Ru3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3389840136836959 celldm(2) = 1.0000000000000000 celldm(3) = 0.3429244775986393 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9411220510052919 nat = 7 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 496 0.00000000 0.00000000 0.00000000 1.0 0.00468333 0.00468333 0.00000000 1.0 0.00936665 0.00936665 0.00000000 1.0 0.01404998 0.01404998 0.00000000 1.0 0.01873331 0.01873331 0.00000000 1.0 0.02341663 0.02341663 0.00000000 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