! Pwscf input file created with pymatgen.py ! Compound: Ti(NbSe2)2 &control calculation = 'bands' prefix = 'TixNbSe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3957025317768537 celldm(2) = 1.0000000000000000 celldm(3) = 0.8900079138305250 celldm(4) = 0.4169803918654592 celldm(5) = 0.4169803918654592 celldm(6) = 0.8784566936286284 nat = 7 ntyp = 3 ecutwfc = 52.00000000 ecutrho = 576.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 365 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.09615385 0.09615385 -0.00000000 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