! Pwscf input file created with ciftopw.py ! Compound: Rb3Cu2Cl7 &control calculation = 'bands' prefix = 'Rb3Cu2Cl7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.4433939217955185 celldm(2) = 1.0000000000000002 celldm(3) = 0.5578710869796567 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8443899251560680 nat = 24 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 Cl 35.4530 Cl.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 228 0.00000000 0.00000000 0.00000000 1.0 0.01129551 0.01129551 0.00000000 1.0 0.02259103 0.02259103 0.00000000 1.0 0.03388654 0.03388654 0.00000000 1.0 0.04518206 0.04518206 0.00000000 1.0 0.05647757 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