! Pwscf input file created with ciftopw.py ! Compound: VO2 &control calculation = 'bands' prefix = 'VO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9496667669745520 celldm(2) = 1.0000000000000000 celldm(3) = 1.0173176812624076 celldm(4) = 0.2790859428614116 celldm(5) = 0.2790859428614116 celldm(6) = 0.8286230623211182 nat = 12 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 355 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 -0.00000000 1.0 0.03571429 0.03571429 -0.00000000 1.0 0.05357143 0.05357143 -0.00000000 1.0 0.07142857 0.07142857 -0.00000000 1.0 0.08928571 0.08928571 -0.00000000 1.0 0.10714286 0.10714286 -0.00000000 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