! Pwscf input file created with ciftopw.py ! Compound: H5(C2O)2 &control calculation = 'bands' prefix = 'H5xC2Ox2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9392458051231998 celldm(2) = 1.0030749032614705 celldm(3) = 1.1597567716970705 celldm(4) = -0.2591730580161745 celldm(5) = -0.2730023067942391 celldm(6) = -0.0430090954350183 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 236 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 -0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 -0.41379310 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