! Pwscf input file created with ciftopw.py ! Compound: Al2Si2H4O9 &control calculation = 'bands' prefix = 'Al2Si2H4O9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7366561025102580 celldm(2) = 1.0002102140385460 celldm(3) = 1.4343948011784762 celldm(4) = -0.2595944565616035 celldm(5) = 0.1006609442224942 celldm(6) = -0.4970307003415790 nat = 17 ntyp = 4 ecutwfc = 47.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 281 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48648649 -0.00000000 1.0 0.00000000 -0.47297297 -0.00000000 1.0 0.00000000 -0.45945946 -0.00000000 1.0 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