! Pwscf input file created with ciftopw.py ! Compound: CsGaP3HO10 &control calculation = 'bands' prefix = 'CsGaP3HO10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8759907561298714 celldm(2) = 1.0000000000000000 celldm(3) = 0.9896564446649670 celldm(4) = 0.2699812269308567 celldm(5) = 0.2699812269308567 celldm(6) = 0.0394628985009526 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.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 261 0.00000000 0.00000000 0.00000000 1.0 0.01310713 0.01310713 0.00023419 1.0 0.02621425 0.02621425 0.00046838 1.0 0.03932138 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