! Pwscf input file created with ciftopw.py ! Compound: Al2NiCl8 &control calculation = 'bands' prefix = 'Al2NiCl8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5014109356252980 celldm(2) = 1.0000000000000000 celldm(3) = 1.2368285257582241 celldm(4) = 0.5935596954086751 celldm(5) = 0.5935596954086751 celldm(6) = 0.6531097602466684 nat = 22 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.00000000 1.0 0.04000000 0.04000000 -0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 -0.00000000 1.0 0.10000000 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