! Pwscf input file created with ciftopw.py ! Compound: Ba3(LiSn2)4 &control calculation = 'bands' prefix = 'Ba3xLiSn2x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6297327652426858 celldm(2) = 1.0000000000000000 celldm(3) = 0.6889534637466282 celldm(4) = 0.1364556185213054 celldm(5) = 0.1364556185213054 celldm(6) = 0.7700903242756524 nat = 15 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 224 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 -0.00000000 1.0 0.05555556 0.05555556 -0.00000000 1.0 0.08333333 0.08333333 -0.00000000 1.0 0.11111111 0.11111111 -0.00000000 1.0 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