! Pwscf input file created with ciftopw.py ! Compound: Ca3Ti2O7 &control calculation = 'bands' prefix = 'Ca3Ti2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.0469489420563960 celldm(2) = 1.0000000000000000 celldm(3) = 0.5380777761268098 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8555669506386198 nat = 24 ntyp = 3 ecutwfc = 80.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00842061 0.00842061 0.00000000 1.0 0.01684121 0.01684121 0.00000000 1.0 0.02526182 0.02526182 0.00000000 1.0 0.03368243 0.03368243 0.00000000 1.0 0.04210303 0.04210303 0.00000000 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