! Pwscf input file created with ciftopw.py ! Compound: Y2NCl3 &control calculation = 'bands' prefix = 'Y2NCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8510734781951488 celldm(2) = 1.0000000000000000 celldm(3) = 1.2923010025142245 celldm(4) = 0.4608105612187451 celldm(5) = 0.4608105612187451 celldm(6) = 0.8797838794109715 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 -0.00000000 1.0 0.04166667 0.04166667 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.08333333 0.08333333 -0.00000000 1.0 0.10416667 0.10416667 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