! Pwscf input file created with ciftopw.py ! Compound: Cs2Li3I5 &control calculation = 'bands' prefix = 'Cs2Li3I5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3685089672538133 celldm(2) = 1.0000000000000000 celldm(3) = 1.2684368186912729 celldm(4) = 0.4176993869252781 celldm(5) = 0.4176993869252781 celldm(6) = 0.8514688869232026 nat = 10 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 272 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.00000000 1.0 0.04761905 0.04761905 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 -0.00000000 1.0 0.11904762 0.11904762 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