! Pwscf input file created with ciftopw.py ! Compound: Rb2Zn5Sb4 &control calculation = 'bands' prefix = 'Rb2Zn5Sb4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7159701148143807 celldm(2) = 1.0000000000000002 celldm(3) = 1.7154990848237954 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4587566526307547 nat = 22 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.01181923 0.01181923 0.00000000 1.0 0.02363846 0.02363846 0.00000000 1.0 0.03545769 0.03545769 0.00000000 1.0 0.04727692 0.04727692 0.00000000 1.0 0.05909615 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