! Pwscf input file created with ciftopw.py ! Compound: CsICl2 &control calculation = 'bands' prefix = 'CsICl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6722875153399990 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1455650267790616 celldm(5) = -0.1455650267790616 celldm(6) = -0.1455650267790616 nat = 4 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 404 0.00000000 0.00000000 0.00000000 1.0 0.00703977 -0.00908926 0.00703977 1.0 0.01407954 -0.01817852 0.01407954 1.0 0.02111931 -0.02726778 0.02111931 1.0 0.02815909 -0.03635704 0.02815909 1.0 0.03519886 -0.04544630 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