! Pwscf input file created with ciftopw.py ! Compound: Na3VS3O &control calculation = 'bands' prefix = 'Na3VS3O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4954793915885141 celldm(2) = 1.0000000000000000 celldm(3) = 0.7671551422660995 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2058310514184574 nat = 16 ntyp = 4 ecutwfc = 67.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-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 274 0.00000000 0.00000000 0.00000000 1.0 0.01535747 0.01535747 0.00000000 1.0 0.03071495 0.03071495 0.00000000 1.0 0.04607242 0.04607242 0.00000000 1.0 0.06142989 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