! Pwscf input file created with pymatgen.py ! Compound: Ti3Sn &control calculation = 'bands' prefix = 'Ti3Sn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2251195114515419 celldm(2) = 1.0000000000000002 celldm(3) = 0.7996528178245891 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5150494444802644 nat = 8 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.00916728 0.00916728 0.00000000 1.0 0.01833457 0.01833457 0.00000000 1.0 0.02750185 0.02750185 0.00000000 1.0 0.03666914 0.03666914 0.00000000 1.0 0.04583642 0.04583642 0.00000000 1.0 0.05500371 0.05500371 0.00000000 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