! Pwscf input file created with ciftopw.py ! Compound: Ba(Sn2Ru)3 &control calculation = 'bands' prefix = 'BaxSn2Rux3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.8617974530464743 celldm(2) = 1.0000000000000000 celldm(3) = 0.3244315638305190 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8259685437950350 nat = 20 ntyp = 3 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.01244669 0.01244669 0.00000000 1.0 0.02489339 0.02489339 0.00000000 1.0 0.03734008 0.03734008 0.00000000 1.0 0.04978678 0.04978678 0.00000000 1.0 0.06223347 0.06223347 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