! Pwscf input file created with ciftopw.py ! Compound: Sc &control calculation = 'bands' prefix = 'Sc' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1087323198394792 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 16 ntyp = 1 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 ATOMIC_POSITIONS crystal K_POINTS crystal 156 0.00000000 0.00000000 0.00000000 1.0 0.01562500 -0.01562500 0.01562500 1.0 0.03125000 -0.03125000 0.03125000 1.0 0.04687500 -0.04687500 0.04687500 1.0 0.06250000 -0.06250000 0.06250000 1.0 0.07812500 -0.07812500 0.07812500 1.0 0.09375000 -0.09375000 0.09375000 1.0 0.10937500 -0.10937500 0.10937500 1.0 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