! Pwscf input file created with ciftopw.py ! Compound: CsLiF2 &control calculation = 'bands' prefix = 'CsLiF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3776944089033520 celldm(2) = 1.0000000000000000 celldm(3) = 1.2488560534263144 celldm(4) = 0.0064856196527809 celldm(5) = 0.0064856196527809 celldm(6) = -0.5790436088402926 nat = 16 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 0.00931316 0.00931316 0.00007543 1.0 0.01862632 0.01862632 0.00015087 1.0 0.02793947 0.02793947 0.00022630 1.0 0.03725263 0.03725263 0.00030173 1.0 0.04656579 0.04656579 0.00037716 1.0 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