! Pwscf input file created with ciftopw.py ! Compound: BaCO3 &control calculation = 'bands' prefix = 'BaCO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9229511682390008 celldm(2) = 1.0973147971814892 celldm(3) = 1.6888211769186818 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.01666667 -0.00000000 0.00000000 1.0 0.03333333 -0.00000000 0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.06666667 -0.00000000 0.00000000 1.0 0.08333333 0.00000000 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