! Pwscf input file created with ciftopw.py ! Compound: Y3TaO7 &control calculation = 'bands' prefix = 'Y3TaO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1319116338941946 celldm(2) = 1.0000000000000002 celldm(3) = 1.1607911795105497 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3314251649349163 nat = 22 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 284 0.00000000 0.00000000 0.00000000 1.0 0.01173555 0.01173555 0.00000000 1.0 0.02347109 0.02347109 0.00000000 1.0 0.03520664 0.03520664 0.00000000 1.0 0.04694218 0.04694218 0.00000000 1.0 0.05867773 0.05867773 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