! Pwscf input file created with ciftopw.py ! Compound: H3OF &control calculation = 'bands' prefix = 'H3OF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9066135379759999 celldm(2) = 1.4856596558317401 celldm(3) = 1.4897227533460802 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.01315789 -0.00000000 0.00000000 1.0 0.02631579 -0.00000000 0.00000000 1.0 0.03947368 -0.00000000 0.00000000 1.0 0.05263158 -0.00000000 0.00000000 1.0 0.06578947 -0.00000000 0.00000000 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