! Pwscf input file created with ciftopw.py ! Compound: CsHC2 &control calculation = 'bands' prefix = 'CsHC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8627332998373411 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3287969150260269 celldm(5) = -0.3287969150260269 celldm(6) = -0.3287969150260269 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 189 0.00000000 0.00000000 0.00000000 1.0 0.01447232 -0.02398922 0.01447232 1.0 0.02894463 -0.04797844 0.02894463 1.0 0.04341695 -0.07196767 0.04341695 1.0 0.05788927 -0.09595689 0.05788927 1.0 0.07236158 -0.11994611 0.07236158 1.0 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