! Pwscf input file created with ciftopw.py ! Compound: Na3VH6O7 &control calculation = 'bands' prefix = 'Na3VH6O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5008231717698113 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.1726540261510455 celldm(5) = -0.1726540261510455 celldm(6) = -0.1726540261510457 nat = 17 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-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 295 0.00000000 0.00000000 0.00000000 1.0 0.00947518 -0.01274704 0.00947518 1.0 0.01895037 -0.02549408 0.01895037 1.0 0.02842555 -0.03824112 0.02842555 1.0 0.03790073 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