! Pwscf input file created with ciftopw.py ! Compound: Ba3Sc4 &control calculation = 'bands' prefix = 'Ba3Sc4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1949517257300002 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7722902597301385 celldm(5) = 0.7722902597301385 celldm(6) = 0.7722902597301384 nat = 7 ntyp = 2 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 -0.00000000 1.0 0.03030303 0.00000000 -0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 0.00000000 -0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 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