! Pwscf input file created with ciftopw.py ! Compound: MnF3 &control calculation = 'bands' prefix = 'MnF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6659338867131410 celldm(2) = 1.0000000000000000 celldm(3) = 1.0739426942306911 celldm(4) = 0.5042241305442150 celldm(5) = 0.5042241305442150 celldm(6) = 0.5151315373624071 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.01136364 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.03409091 0.03409091 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.05681818 0.05681818 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.07954545 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