! Pwscf input file created with ciftopw.py ! Compound: Sr5Sn3 &control calculation = 'bands' prefix = 'Sr5Sn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.9864993596975431 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6387618416451453 celldm(5) = -0.6387618416451453 celldm(6) = 0.2775236832902909 nat = 16 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 263.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 191 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.07407407 1.0 -0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 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