! Pwscf input file created with ciftopw.py ! Compound: Rb2Zn5As4 &control calculation = 'bands' prefix = 'Rb2Zn5As4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9005177570044687 celldm(2) = 1.0000000000000002 celldm(3) = 1.7224380804089614 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4598742032792841 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 As 74.9216 As.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 244 0.00000000 0.00000000 0.00000000 1.0 0.01104823 0.01104823 0.00000000 1.0 0.02209647 0.02209647 0.00000000 1.0 0.03314470 0.03314470 0.00000000 1.0 0.04419294 0.04419294 0.00000000 1.0 0.05524117 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