! Pwscf input file created with ciftopw.py ! Compound: Ti2Sn3 &control calculation = 'bands' prefix = 'Ti2Sn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.6847067095366093 celldm(2) = 1.0000000000000000 celldm(3) = 0.6746955095275355 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8365590711834494 nat = 20 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.00938787 0.00938787 0.00000000 1.0 0.01877574 0.01877574 0.00000000 1.0 0.02816361 0.02816361 0.00000000 1.0 0.03755148 0.03755148 0.00000000 1.0 0.04693935 0.04693935 0.00000000 1.0 0.05632722 0.05632722 0.00000000 1.0 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