! Pwscf input file created with ciftopw.py ! Compound: Sc(BC)2 &control calculation = 'bands' prefix = 'ScxBCx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5006574021599999 celldm(2) = 1.5043604651162790 celldm(3) = 2.9287790697674421 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-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 384 0.00000000 0.00000000 0.00000000 1.0 0.01086957 -0.00000000 0.00000000 1.0 0.02173913 -0.00000000 0.00000000 1.0 0.03260870 -0.00000000 0.00000000 1.0 0.04347826 -0.00000000 0.00000000 1.0 0.05434783 -0.00000000 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