! Pwscf input file created with ciftopw.py ! Compound: Cs2PbO2 &control calculation = 'bands' prefix = 'Cs2PbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1933969515599987 celldm(2) = 1.0049246827910288 celldm(3) = 1.3036193741141526 celldm(4) = 0.0647357693572745 celldm(5) = -0.3829322102462520 celldm(6) = -0.3903286160553759 nat = 20 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 180 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 -0.00000000 1.0 0.00000000 -0.43181818 -0.00000000 1.0 0.00000000 -0.40909091 0.00000000 1.0 0.00000000 -0.38636364 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