! Pwscf input file created with ciftopw.py ! Compound: V4O7 &control calculation = 'bands' prefix = 'V4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3991621174670019 celldm(2) = 1.2346100340577046 celldm(3) = 1.2714882791204793 celldm(4) = 0.4385195551399482 celldm(5) = 0.3319965034158299 celldm(6) = 0.2522337133587451 nat = 22 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 226 0.50000000 0.00000000 0.00000000 1.0 0.48387097 -0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.45161290 -0.00000000 0.00000000 1.0 0.43548387 -0.00000000 0.00000000 1.0 0.41935484 -0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 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