! Pwscf input file created with pymatgen.py ! Compound: V2MoO8 &control calculation = 'bands' prefix = 'V2MoO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6467317526388463 celldm(2) = 1.0000000000000000 celldm(3) = 0.4185488608997399 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9327055309804951 nat = 11 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 646.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-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 394 0.00000000 0.00000000 0.00000000 1.0 0.00574899 0.00574899 0.00000000 1.0 0.01149799 0.01149799 0.00000000 1.0 0.01724698 0.01724698 0.00000000 1.0 0.02299597 0.02299597 0.00000000 1.0 0.02874497 0.02874497 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