! Pwscf input file created with ciftopw.py ! Compound: Zn(NCl)2 &control calculation = 'bands' prefix = 'ZnxNClx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2975762739015391 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3888020486224709 celldm(5) = -0.3407571663415205 celldm(6) = -0.2704407850360084 nat = 10 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 Zn 65.4090 Zn.rel-pbe-dn-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 275 0.00000000 0.00000000 0.00000000 1.0 -0.01209055 0.01209055 0.01209055 1.0 -0.02418110 0.02418110 0.02418110 1.0 -0.03627164 0.03627164 0.03627164 1.0 -0.04836219 0.04836219 0.04836219 1.0 -0.06045274 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