! Pwscf input file created with ciftopw.py ! Compound: H4C3O2 &control calculation = 'bands' prefix = 'H4C3O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6133710578620004 celldm(2) = 1.0414655550680125 celldm(3) = 1.7880649407634932 celldm(4) = 0.2263113118860857 celldm(5) = 0.2485208337255385 celldm(6) = 0.1362343081632017 nat = 18 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 267 0.50000000 0.00000000 0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.45833333 -0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.43055556 0.00000000 0.00000000 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