! Pwscf input file created with ciftopw.py ! Compound: TiCd &control calculation = 'bands' prefix = 'TiCd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.4877642720560003 celldm(2) = 1.0000000000000000 celldm(3) = 3.0833333333333335 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 437 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00909091 0.00000000 1.0 0.00000000 0.01818182 0.00000000 1.0 0.00000000 0.02727273 0.00000000 1.0 0.00000000 0.03636364 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.05454545 0.00000000 1.0 0.00000000 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