! Pwscf input file created with ciftopw.py ! Compound: Cs3NaPb4 &control calculation = 'bands' prefix = 'Cs3NaPb4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.7140220159604489 celldm(2) = 1.0000000000000000 celldm(3) = 1.1813706443026204 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6995005812801653 nat = 16 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 218 0.00000000 0.00000000 0.00000000 1.0 0.01131554 0.01131554 0.00000000 1.0 0.02263108 0.02263108 0.00000000 1.0 0.03394662 0.03394662 0.00000000 1.0 0.04526217 0.04526217 0.00000000 1.0 0.05657771 0.05657771 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