! Pwscf input file created with ciftopw.py ! Compound: RbCu2I3 &control calculation = 'bands' prefix = 'RbCu2I3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1933950249615286 celldm(2) = 1.0000000000000000 celldm(3) = 0.6684423154197534 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2195477560713002 nat = 12 ntyp = 3 ecutwfc = 46.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.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 266 0.00000000 0.00000000 0.00000000 1.0 0.01639952 0.01639952 0.00000000 1.0 0.03279904 0.03279904 0.00000000 1.0 0.04919857 0.04919857 0.00000000 1.0 0.06559809 0.06559809 0.00000000 1.0 0.08199761 0.08199761 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