! Pwscf input file created with ciftopw.py ! Compound: Cu2Cl2O &control calculation = 'bands' prefix = 'Cu2Cl2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8928101374345569 celldm(2) = 0.8972002950015456 celldm(3) = 0.8912255720076045 celldm(4) = 0.3747158012895496 celldm(5) = 0.5550304445488803 celldm(6) = 0.5632439906569788 nat = 10 ntyp = 3 ecutwfc = 47.00000000 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 Cl 35.4530 Cl.rel-pbe-n-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 342 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.07575758 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