! Pwscf input file created with ciftopw.py ! Compound: Ca3Tl5 &control calculation = 'bands' prefix = 'Ca3Tl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4848810461794137 celldm(2) = 1.0000000000000000 celldm(3) = 1.6079095272830137 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1990437447367159 nat = 16 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.01303122 0.01303122 0.00000000 1.0 0.02606244 0.02606244 0.00000000 1.0 0.03909365 0.03909365 0.00000000 1.0 0.05212487 0.05212487 0.00000000 1.0 0.06515609 0.06515609 0.00000000 1.0 0.07818731 0.07818731 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