! Pwscf input file created with ciftopw.py ! Compound: Ca3Cu2(BrO2)2 &control calculation = 'bands' prefix = 'Ca3Cu2xBrO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.9074700618146530 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9491682700565546 celldm(5) = -0.9491682700565546 celldm(6) = 0.8983365401131090 nat = 11 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.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 325 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00862069 1.0 0.00000000 0.00000000 0.01724138 1.0 0.00000000 -0.00000000 0.02586207 1.0 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