! Pwscf input file created with pymatgen.py ! Compound: BaTiO3 &control calculation = 'bands' prefix = 'BaTiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5230290626369065 celldm(2) = 1.0000000000000002 celldm(3) = 1.0071298830847391 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0030550550384463 nat = 5 ntyp = 3 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 478 0.00000000 0.00000000 0.00000000 1.0 0.00890138 0.00890138 0.00000000 1.0 0.01780275 0.01780275 0.00000000 1.0 0.02670413 0.02670413 0.00000000 1.0 0.03560551 0.03560551 0.00000000 1.0 0.04450689 0.04450689 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