! Pwscf input file created with ciftopw.py ! Compound: Rb2NbCuSe4 &control calculation = 'bands' prefix = 'Rb2NbCuSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.6988866498764921 celldm(2) = 0.8945989415064263 celldm(3) = 0.5323195609634263 celldm(4) = 0.0878508841703605 celldm(5) = 0.4537282529742181 celldm(6) = 0.8478341974146112 nat = 16 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.02173913 1.0 0.04347826 0.00000000 0.04347826 1.0 0.06521739 0.00000000 0.06521739 1.0 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