! Pwscf input file created with pymatgen.py ! Compound: Tl3VO4 &control calculation = 'bands' prefix = 'Tl3VO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3197595490338454 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5178439590833888 celldm(5) = -0.4416222097859336 celldm(6) = -0.0405338311306771 nat = 8 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-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 321 0.00000000 0.00000000 0.00000000 1.0 -0.00916174 0.00916174 0.00916174 1.0 -0.01832348 0.01832348 0.01832348 1.0 -0.02748522 0.02748522 0.02748522 1.0 -0.03664696 0.03664696 0.03664696 1.0 -0.04580870 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