! Pwscf input file created with ciftopw.py ! Compound: Ba3(LiSb)4 &control calculation = 'bands' prefix = 'Ba3xLiSbx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3836080613161279 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8726294113995360 celldm(5) = -0.6867524940529733 celldm(6) = 0.5593819054525090 nat = 11 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 -0.00772629 0.00772629 0.00772629 1.0 -0.01545257 0.01545257 0.01545257 1.0 -0.02317886 0.02317886 0.02317886 1.0 -0.03090515 0.03090515 0.03090515 1.0 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