! Pwscf input file created with ciftopw.py ! Compound: ICl3 &control calculation = 'bands' prefix = 'ICl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2082997925779999 celldm(2) = 1.0426323583857831 celldm(3) = 1.5377637911884487 celldm(4) = 0.3130643525068855 celldm(5) = 0.2025480200350007 celldm(6) = 0.1548483300112225 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-05 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 232 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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