! Pwscf input file created with ciftopw.py ! Compound: Ba &control calculation = 'bands' prefix = 'Ba' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0842402715084472 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000003 nat = 1 ntyp = 1 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 347 0.00000000 0.00000000 0.00000000 1.0 0.00961538 0.00000000 0.00961538 1.0 0.01923077 0.00000000 0.01923077 1.0 0.02884615 0.00000000 0.02884615 1.0 0.03846154 0.00000000 0.03846154 1.0 0.04807692 0.00000000 0.04807692 1.0 0.05769231 0.00000000 0.05769231 1.0 0.06730769 0.00000000 0.06730769 1.0 0.07692308 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