! Pwscf input file created with ciftopw.py ! Compound: Be(H3C)2 &control calculation = 'bands' prefix = 'BexH3Cx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9549710006247114 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8141137144383059 celldm(5) = -0.6002249053408102 celldm(6) = 0.4143386197791162 nat = 18 ntyp = 3 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 339 0.00000000 0.00000000 0.00000000 1.0 -0.00657808 0.00657808 0.00657808 1.0 -0.01315616 0.01315616 0.01315616 1.0 -0.01973424 0.01973424 0.01973424 1.0 -0.02631232 0.02631232 0.02631232 1.0 -0.03289040 0.03289040 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