! Pwscf input file created with ciftopw.py ! Compound: Cr2F5 &control calculation = 'bands' prefix = 'Cr2F5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2320909859128104 celldm(2) = 1.0000000000000000 celldm(3) = 1.3147510763618500 celldm(4) = 0.3615445080583414 celldm(5) = 0.3615445080583414 celldm(6) = 0.0304246154226076 nat = 14 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 0.00000000 0.00000000 1.0 0.01172022 0.01172022 0.00557110 1.0 0.02344044 0.02344044 0.01114220 1.0 0.03516066 0.03516066 0.01671330 1.0 0.04688088 0.04688088 0.02228440 1.0 0.05860110 0.05860110 0.02785551 1.0 0.07032132 0.07032132 0.03342661 1.0 0.08204154 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