! Pwscf input file created with ciftopw.py ! Compound: FeB4O7 &control calculation = 'bands' prefix = 'FeB4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9889545418679706 celldm(2) = 1.0000000000000002 celldm(3) = 0.8187687771757173 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4713036332445955 nat = 24 ntyp = 3 ecutwfc = 47.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.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 0.01029802 0.01029802 0.00000000 1.0 0.02059604 0.02059604 0.00000000 1.0 0.03089406 0.03089406 0.00000000 1.0 0.04119208 0.04119208 0.00000000 1.0 0.05149010 0.05149010 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