! Pwscf input file created with ciftopw.py ! Compound: H2C3O &control calculation = 'bands' prefix = 'H2C3O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0035134878329002 celldm(2) = 2.0152721189390466 celldm(3) = 2.3029599848897768 celldm(4) = 0.0589579185354508 celldm(5) = 0.0786330894303997 celldm(6) = 0.0350739227745229 nat = 24 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 261 0.50000000 0.00000000 0.00000000 1.0 0.48837209 0.00000000 0.00000000 1.0 0.47674419 0.00000000 0.00000000 1.0 0.46511628 0.00000000 0.00000000 1.0 0.45348837 0.00000000 0.00000000 1.0 0.44186047 0.00000000 0.00000000 1.0 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