! Pwscf input file created with ciftopw.py ! Compound: CoB4O7 &control calculation = 'bands' prefix = 'CoB4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9515198735632779 celldm(2) = 1.0000000000000002 celldm(3) = 0.8180445209245492 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4769999761085609 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01025830 0.01025830 0.00000000 1.0 0.02051661 0.02051661 0.00000000 1.0 0.03077491 0.03077491 0.00000000 1.0 0.04103322 0.04103322 0.00000000 1.0 0.05129152 0.05129152 0.00000000 1.0 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