! Pwscf input file created with ciftopw.py ! Compound: BaSi2CuO6 &control calculation = 'bands' prefix = 'BaSi2CuO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1345916795889526 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5555470950127477 celldm(5) = -0.5555470950127477 celldm(6) = 0.1110941900254954 nat = 20 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-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 238 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01562500 1.0 -0.00000000 -0.00000000 0.03125000 1.0 -0.00000000 -0.00000000 0.04687500 1.0 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