! Pwscf input file created with ciftopw.py ! Compound: V2NiSe4 &control calculation = 'bands' prefix = 'V2NiSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6501933778181153 celldm(2) = 1.0000000000000000 celldm(3) = 3.2820602248578643 celldm(4) = 0.0228435393358090 celldm(5) = 0.0228435393358090 celldm(6) = 0.5230661007369968 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 Se 78.9600 Se.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 420 0.00000000 0.00000000 0.00000000 1.0 0.00961538 0.00961538 -0.00000000 1.0 0.01923077 0.01923077 -0.00000000 1.0 0.02884615 0.02884615 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.04807692 0.04807692 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