! Pwscf input file created with ciftopw.py ! Compound: BaBeSiO4 &control calculation = 'bands' prefix = 'BaBeSiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6609527384754976 celldm(2) = 1.0000000000000000 celldm(3) = 0.9992006833222858 celldm(4) = 0.4884672835525738 celldm(5) = 0.4884672835525738 celldm(6) = 0.4931434823285040 nat = 7 ntyp = 4 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 329 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.01136364 -0.00000000 1.0 0.02272727 0.02272727 -0.00000000 1.0 0.03409091 0.03409091 -0.00000000 1.0 0.04545455 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