! Pwscf input file created with ciftopw.py ! Compound: V2NiS4 &control calculation = 'bands' prefix = 'V2NiS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0346395097144523 celldm(2) = 1.0000000000000000 celldm(3) = 0.9154493166975971 celldm(4) = 0.4247388212319664 celldm(5) = 0.4247388212319664 celldm(6) = 0.8681752337744794 nat = 7 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.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 393 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.00000000 1.0 0.03448276 0.03448276 -0.00000000 1.0 0.05172414 0.05172414 -0.00000000 1.0 0.06896552 0.06896552 -0.00000000 1.0 0.08620690 0.08620690 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