! Pwscf input file created with ciftopw.py ! Compound: Rb2PdSe2 &control calculation = 'bands' prefix = 'Rb2PdSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3987827187133455 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8350959333866189 celldm(5) = -0.3326587220009868 celldm(6) = 0.1677546553876057 nat = 5 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 346 0.00000000 0.00000000 0.00000000 1.0 -0.00594383 0.00594383 0.00594383 1.0 -0.01188765 0.01188765 0.01188765 1.0 -0.01783148 0.01783148 0.01783148 1.0 -0.02377531 0.02377531 0.02377531 1.0 -0.02971913 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