! Pwscf input file created with ciftopw.py ! Compound: CsH3O2 &control calculation = 'bands' prefix = 'CsH3O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7414905566024217 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8617074820003411 celldm(5) = -0.8617074820003411 celldm(6) = 0.7234149640006819 nat = 12 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 309 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00980392 1.0 0.00000000 -0.00000000 0.01960784 1.0 0.00000000 -0.00000000 0.02941176 1.0 0.00000000 -0.00000000 0.03921569 1.0 0.00000000 -0.00000000 0.04901961 1.0 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