! Pwscf input file created with ciftopw.py ! Compound: Rb2PtSe2 &control calculation = 'bands' prefix = 'Rb2PtSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3937407061926503 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8362731172824142 celldm(5) = -0.3368651781877989 celldm(6) = 0.1731382954702133 nat = 5 ntyp = 3 ecutwfc = 41.00000000 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 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 -0.00593522 0.00593522 0.00593522 1.0 -0.01187045 0.01187045 0.01187045 1.0 -0.01780567 0.01780567 0.01780567 1.0 -0.02374090 0.02374090 0.02374090 1.0 -0.02967612 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