! Pwscf input file created with ciftopw.py ! Compound: Rb3BP2 &control calculation = 'bands' prefix = 'Rb3BP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5368946233182594 celldm(2) = 1.0000000000000000 celldm(3) = 1.4196050855607640 celldm(4) = 0.2519657244330171 celldm(5) = 0.2519657244330171 celldm(6) = 0.0323974213832658 nat = 12 ntyp = 3 ecutwfc = 43.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 0.01476403 0.01476403 0.00528097 1.0 0.02952806 0.02952806 0.01056195 1.0 0.04429209 0.04429209 0.01584292 1.0 0.05905612 0.05905612 0.02112389 1.0 0.07382015 0.07382015 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