! Pwscf input file created with ciftopw.py ! Compound: Ba2Pd(OF)2 &control calculation = 'bands' prefix = 'Ba2PdxOFx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3781697513295654 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8519804146929214 celldm(5) = -0.8519804146929214 celldm(6) = 0.7039608293858429 nat = 7 ntyp = 4 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 329 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00925926 1.0 -0.00000000 0.00000000 0.01851852 1.0 -0.00000000 0.00000000 0.02777778 1.0 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