! Pwscf input file created with ciftopw.py ! Compound: YTaO4 &control calculation = 'bands' prefix = 'YTaO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1946530968890574 celldm(2) = 1.0000000000000000 celldm(3) = 0.7834953995387871 celldm(4) = 0.3527002940061505 celldm(5) = 0.3527002940061505 celldm(6) = -0.4247011752983182 nat = 12 ntyp = 3 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.00851448 0.00851448 0.00095035 1.0 0.01702896 0.01702896 0.00190070 1.0 0.02554344 0.02554344 0.00285105 1.0 0.03405792 0.03405792 0.00380140 1.0 0.04257240 0.04257240 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