! Pwscf input file created with ciftopw.py ! Compound: B5H9 &control calculation = 'bands' prefix = 'B5H9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8340646026349141 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2201503548947485 celldm(5) = -0.2201503548947485 celldm(6) = -0.5596992902105027 nat = 14 ntyp = 2 ecutwfc = 46.00000000 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 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 292 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 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