! Pwscf input file created with ciftopw.py ! Compound: H10C7O5 &control calculation = 'bands' prefix = 'H10C7O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5227072037688014 celldm(2) = 1.0720352436894740 celldm(3) = 1.5054770598507696 celldm(4) = -0.1615177010806616 celldm(5) = -0.2172404012777162 celldm(6) = -0.2242027255925851 nat = 22 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 251 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48387097 -0.00000000 1.0 0.00000000 -0.46774194 -0.00000000 1.0 0.00000000 -0.45161290 -0.00000000 1.0 0.00000000 -0.43548387 -0.00000000 1.0 0.00000000 -0.41935484 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