! Pwscf input file created with ciftopw.py ! Compound: V2O5 &control calculation = 'bands' prefix = 'V2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8409467460501237 celldm(2) = 1.0000000000000000 celldm(3) = 0.7708316507643014 celldm(4) = 0.1393485846252005 celldm(5) = 0.1393485846252005 celldm(6) = 0.8861489089392481 nat = 7 ntyp = 2 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 425 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.00000000 1.0 0.03703704 0.03703704 -0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 -0.00000000 1.0 0.09259259 0.09259259 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 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