! Pwscf input file created with ciftopw.py ! Compound: Cd(NCl)2 &control calculation = 'bands' prefix = 'CdxNClx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0041658561464537 celldm(2) = 1.0000000000000002 celldm(3) = 0.6800438137944043 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0133570241048686 nat = 5 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.01298446 0.01298446 0.00000000 1.0 0.02596892 0.02596892 0.00000000 1.0 0.03895338 0.03895338 0.00000000 1.0 0.05193784 0.05193784 0.00000000 1.0 0.06492230 0.06492230 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