! Pwscf input file created with pymatgen.py ! Compound: BNCl2 &control calculation = 'bands' prefix = 'BNCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6376587481102209 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0318783349786753 celldm(5) = -0.0318783349786753 celldm(6) = -0.0318783349786753 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.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 282 0.00000000 0.00000000 0.00000000 1.0 0.01101257 -0.01171470 0.01101257 1.0 0.02202515 -0.02342940 0.02202515 1.0 0.03303772 -0.03514410 0.03303772 1.0 0.04405030 -0.04685880 0.04405030 1.0 0.05506287 -0.05857349 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