! Pwscf input file created with ciftopw.py ! Compound: VPO5 &control calculation = 'bands' prefix = 'VPO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4633708930858322 celldm(2) = 1.0000000000000000 celldm(3) = 1.4507566529717941 celldm(4) = 0.3104835006797679 celldm(5) = 0.3104835006797679 celldm(6) = 0.0525792053241598 nat = 14 ntyp = 3 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01051747 0.01051747 0.00070392 1.0 0.02103494 0.02103494 0.00140785 1.0 0.03155240 0.03155240 0.00211177 1.0 0.04206987 0.04206987 0.00281569 1.0 0.05258734 0.05258734 0.00351962 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