! Pwscf input file created with ciftopw.py ! Compound: K3VCO8 &control calculation = 'bands' prefix = 'K3VCO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1872671114437274 celldm(2) = 1.0000000000000000 celldm(3) = 0.8680113424681334 celldm(4) = 0.3782316287631849 celldm(5) = 0.3782316287631849 celldm(6) = -0.0339253882291310 nat = 13 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.01199206 0.01199206 0.00034822 1.0 0.02398412 0.02398412 0.00069644 1.0 0.03597618 0.03597618 0.00104466 1.0 0.04796824 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