! Pwscf input file created with ciftopw.py ! Compound: Sn4Ir &control calculation = 'bands' prefix = 'Sn4Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2841446049684357 celldm(2) = 1.0000000000000002 celldm(3) = 0.9651580338927852 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5248341177545468 nat = 10 ntyp = 2 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 Sn 118.7100 Sn.rel-pbe-dn-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 306 0.00000000 0.00000000 0.00000000 1.0 0.00993650 0.00993650 0.00000000 1.0 0.01987300 0.01987300 0.00000000 1.0 0.02980950 0.02980950 0.00000000 1.0 0.03974600 0.03974600 0.00000000 1.0 0.04968250 0.04968250 0.00000000 1.0 0.05961900 0.05961900 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