! Pwscf input file created with ciftopw.py ! Compound: CoF3 &control calculation = 'bands' prefix = 'CoF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9758634959309997 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5450780872195287 celldm(5) = 0.5450780872195287 celldm(6) = 0.5450780872195286 nat = 8 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 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