! Pwscf input file created with ciftopw.py ! Compound: Ba3(Ge4Ir)4 &control calculation = 'bands' prefix = 'Ba3xGe4Irx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.7973798414376745 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8530788776989788 celldm(5) = -0.8530788776989788 celldm(6) = 0.7061577553979572 nat = 23 ntyp = 3 ecutwfc = 57.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 215 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01470588 1.0 -0.00000000 -0.00000000 0.02941176 1.0 -0.00000000 -0.00000000 0.04411765 1.0 -0.00000000 -0.00000000 0.05882353 1.0 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