! Pwscf input file created with ciftopw.py ! Compound: Fe3H4(OF4)2 &control calculation = 'bands' prefix = 'Fe3H4xOF4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0968920805663025 celldm(2) = 1.0000000000000000 celldm(3) = 1.3978918759572769 celldm(4) = 0.3385816108444474 celldm(5) = 0.3385816108444474 celldm(6) = 0.0148218433595803 nat = 17 ntyp = 4 ecutwfc = 50.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 287 0.00000000 0.00000000 0.00000000 1.0 0.01081577 0.01081577 0.00151098 1.0 0.02163154 0.02163154 0.00302196 1.0 0.03244731 0.03244731 0.00453294 1.0 0.04326308 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