! Pwscf input file created with pymatgen.py ! Compound: BP &control calculation = 'bands' prefix = 'BP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.0531584181707894 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 nat = 2 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 461 0.00000000 0.00000000 0.00000000 1.0 0.00714286 0.00000000 0.00714286 1.0 0.01428571 0.00000000 0.01428571 1.0 0.02142857 0.00000000 0.02142857 1.0 0.02857143 0.00000000 0.02857143 1.0 0.03571429 0.00000000 0.03571429 1.0 0.04285714 0.00000000 0.04285714 1.0 0.05000000 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