! Pwscf input file created with ciftopw.py ! Compound: RbV5Se8 &control calculation = 'bands' prefix = 'RbV5Se8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6530825751085914 celldm(2) = 1.0000000000000000 celldm(3) = 0.9564090466516011 celldm(4) = 0.2324492907099658 celldm(5) = 0.2324492907099658 celldm(6) = 0.9265626687674574 nat = 14 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 333 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.13888889 0.13888889 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