! Pwscf input file created with ciftopw.py ! Compound: RbSbSe2 &control calculation = 'bands' prefix = 'RbSbSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6233696065199990 celldm(2) = 1.0095808383233533 celldm(3) = 1.9149700598802397 celldm(4) = -0.2189948062617257 celldm(5) = -0.1643590084510376 celldm(6) = -0.2527448852095294 nat = 16 ntyp = 3 ecutwfc = 35.00000000 ecutrho = 259.00000000 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 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 ATOMIC_POSITIONS crystal K_POINTS crystal 191 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 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