! Pwscf input file created with ciftopw.py ! Compound: H2O &control calculation = 'bands' prefix = 'H2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0208085895908692 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6371158753445129 celldm(5) = -0.4585852564797915 celldm(6) = 0.0957011318243043 nat = 24 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 -0.00924437 0.00924437 0.00924437 1.0 -0.01848874 0.01848874 0.01848874 1.0 -0.02773310 0.02773310 0.02773310 1.0 -0.03697747 0.03697747 0.03697747 1.0 -0.04622184 0.04622184 0.04622184 1.0 -0.05546621 0.05546621 0.05546621 1.0 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