! Pwscf input file created with pymatgen.py ! Compound: ICl3 &control calculation = 'bands' prefix = 'ICl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3556984197200013 celldm(2) = 1.0419708029197079 celldm(3) = 1.5315485615123863 celldm(4) = 0.3072790751870629 celldm(5) = 0.1946324052340439 celldm(6) = 0.1593643024595433 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.50000000 0.00000000 0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 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