! Pwscf input file created with ciftopw.py ! Compound: CsMnP3HO10 &control calculation = 'bands' prefix = 'CsMnP3HO10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7451706301541705 celldm(2) = 1.0000000000000000 celldm(3) = 1.0457458154393096 celldm(4) = 0.2864625210679846 celldm(5) = 0.2864625210679846 celldm(6) = 0.0341144023416776 nat = 16 ntyp = 5 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF P 30.9738 P.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 294 0.00000000 0.00000000 0.00000000 1.0 0.01362262 0.01362262 0.00408089 1.0 0.02724524 0.02724524 0.00816178 1.0 0.04086787 0.04086787 0.01224266 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