! Pwscf input file created with ciftopw.py ! Compound: Rb2Cu(BrCl)2 &control calculation = 'bands' prefix = 'Rb2CuxBrClx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8115016938922217 celldm(2) = 1.0000000000000002 celldm(3) = 0.8160728845017095 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6686616542451606 nat = 14 ntyp = 4 ecutwfc = 50.00000000 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 Br 79.9040 Br.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 250 0.00000000 0.00000000 0.00000000 1.0 0.01152467 0.01152467 0.00000000 1.0 0.02304933 0.02304933 0.00000000 1.0 0.03457400 0.03457400 0.00000000 1.0 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