! Pwscf input file created with ciftopw.py ! Compound: BeP2 &control calculation = 'bands' prefix = 'BeP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3981572620099989 celldm(2) = 1.0000000000000000 celldm(3) = 1.1170662905500706 celldm(4) = 0.2240156218749801 celldm(5) = 0.2240156218749801 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-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 246 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00391000 1.0 0.03125000 0.03125000 0.00782001 1.0 0.04687500 0.04687500 0.01173001 1.0 0.06250000 0.06250000 0.01564002 1.0 0.07812500 0.07812500 0.01955002 1.0 0.09375000 0.09375000 0.02346003 1.0 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