! Pwscf input file created with pymatgen.py ! Compound: Ta2O5 &control calculation = 'bands' prefix = 'Ta2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6399238270252159 celldm(2) = 1.0000000000000000 celldm(3) = 1.6658808733605961 celldm(4) = 0.2322358175805045 celldm(5) = 0.2322358175805045 celldm(6) = 0.1057254815352250 nat = 7 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 393 0.00000000 0.00000000 0.00000000 1.0 0.00781250 0.00781250 -0.00000000 1.0 0.01562500 0.01562500 -0.00000000 1.0 0.02343750 0.02343750 -0.00000000 1.0 0.03125000 0.03125000 -0.00000000 1.0 0.03906250 0.03906250 -0.00000000 1.0 0.04687500 0.04687500 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