! Pwscf input file created with ciftopw.py ! Compound: Cs &control calculation = 'bands' prefix = 'Cs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9466292700172012 celldm(2) = 1.0000000000000002 celldm(3) = 1.0106163898483154 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4806583359235412 nat = 8 ntyp = 1 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.01023296 0.01023296 0.00000000 1.0 0.02046592 0.02046592 0.00000000 1.0 0.03069888 0.03069888 0.00000000 1.0 0.04093183 0.04093183 0.00000000 1.0 0.05116479 0.05116479 0.00000000 1.0 0.06139775 0.06139775 0.00000000 1.0 0.07163071 0.07163071 0.00000000 1.0 0.08186367 0.08186367 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