! Pwscf input file created with ciftopw.py ! Compound: Ta2Be17 &control calculation = 'bands' prefix = 'Ta2Be17' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5233445415618156 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.1199367820085150 celldm(5) = 0.1199367820085150 celldm(6) = 0.1199367820085150 nat = 19 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 -0.00000000 1.0 0.03448276 -0.00000000 -0.00000000 1.0 0.05172414 -0.00000000 -0.00000000 1.0 0.06896552 -0.00000000 -0.00000000 1.0 0.08620690 0.00000000 -0.00000000 1.0 0.10344828 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