! Pwscf input file created with ciftopw.py ! Compound: H12C5O4 &control calculation = 'bands' prefix = 'H12C5O4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2100374046883129 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4855337596669010 celldm(5) = -0.4855337596669010 celldm(6) = -0.0289324806661979 nat = 21 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01351351 1.0 0.00000000 0.00000000 0.02702703 1.0 0.00000000 -0.00000000 0.04054054 1.0 0.00000000 0.00000000 0.05405405 1.0 0.00000000 -0.00000000 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