! Pwscf input file created with ciftopw.py ! Compound: ICl3 &control calculation = 'scf' 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-08 mixing_beta = 7.00000000e-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 automatic 4 4 3 0 0 0