! Pwscf input file created with ciftopw.py ! Compound: Cs2Sb2Pt &control calculation = 'bands' prefix = 'Cs2Sb2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2939215813145104 celldm(2) = 1.0000000000000002 celldm(3) = 0.8785034458138170 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5950862692509368 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 433.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 0.01119510 0.01119510 0.00000000 1.0 0.02239019 0.02239019 0.00000000 1.0 0.03358529 0.03358529 0.00000000 1.0 0.04478038 0.04478038 0.00000000 1.0 0.05597548 0.05597548 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