! Pwscf input file created with ciftopw.py ! Compound: H5C3NCl &control calculation = 'bands' prefix = 'H5C3NCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0974758628650001 celldm(2) = 1.3547957992998829 celldm(3) = 2.0130455075845983 celldm(4) = 0.3249905093192658 celldm(5) = 0.2271952428579628 celldm(6) = 0.1799869554757514 nat = 20 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.50000000 0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.47368421 0.00000000 -0.00000000 1.0 0.46052632 0.00000000 -0.00000000 1.0 0.44736842 0.00000000 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