! Pwscf input file created with ciftopw.py ! Compound: H2C2O &control calculation = 'bands' prefix = 'H2C2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4781096704284007 celldm(2) = 1.3809314937395325 celldm(3) = 1.4123135816253287 celldm(4) = -0.3900241163631777 celldm(5) = -0.1258007426694451 celldm(6) = -0.2988409300717945 nat = 20 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 242 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48148148 -0.00000000 1.0 0.00000000 -0.46296296 -0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 -0.00000000 1.0 0.00000000 -0.40740741 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