! Pwscf input file created with ciftopw.py ! Compound: Cr(B3H8)2 &control calculation = 'bands' prefix = 'CrxB3H8x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2955191465122002 celldm(2) = 1.2970978176682311 celldm(3) = 2.0554467173903137 celldm(4) = -0.2620544343642290 celldm(5) = -0.0664480485987361 celldm(6) = -0.3600293741226236 nat = 23 ntyp = 3 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF H 1.0079 H.rel-pbe-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 266 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 0.00000000 1.0 0.00000000 -0.46875000 -0.00000000 1.0 0.00000000 -0.45312500 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.42187500 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