! 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) = 6.7482115067190005 celldm(2) = 1.2273872864743769 celldm(3) = 3.2327079249509940 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 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 388 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.03409091 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.05681818 0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 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