! Pwscf input file created with ciftopw.py ! Compound: Cr(ClO2)3 &control calculation = 'bands' prefix = 'CrxClO2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.0233216125499993 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1218693434051474 celldm(5) = -0.1218693434051474 celldm(6) = -0.1218693434051474 nat = 20 ntyp = 3 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 214 0.00000000 0.00000000 0.00000000 1.0 0.01392765 -0.01732235 0.01392765 1.0 0.02785529 -0.03464471 0.02785529 1.0 0.04178294 -0.05196706 0.04178294 1.0 0.05571059 -0.06928941 0.05571059 1.0 0.06963823 -0.08661177 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