! 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) = 8.5084899538913383 celldm(2) = 1.0000000000000002 celldm(3) = 1.2348697072897998 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5005549389567148 nat = 12 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 400 0.00000000 0.00000000 0.00000000 1.0 0.00708958 0.00708958 0.00000000 1.0 0.01417915 0.01417915 0.00000000 1.0 0.02126873 0.02126873 0.00000000 1.0 0.02835830 0.02835830 0.00000000 1.0 0.03544788 0.03544788 0.00000000 1.0 0.04253745 0.04253745 0.00000000 1.0 0.04962703 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