! Pwscf input file created with ciftopw.py ! Compound: Cs2Li2SiO4 &control calculation = 'bands' prefix = 'Cs2Li2SiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5465607446090015 celldm(2) = 1.0345816161978139 celldm(3) = 1.6516409337246662 celldm(4) = 0.1254946964448237 celldm(5) = 0.2335749181137321 celldm(6) = 0.0439681183178647 nat = 18 ntyp = 4 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 224 0.50000000 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.43103448 0.00000000 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