! Pwscf input file created with ciftopw.py ! Compound: TiSnSb &control calculation = 'scf' prefix = 'TiSnSb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.3460581860528791 celldm(2) = 0.9251769303838864 celldm(3) = 0.5234618337162494 celldm(4) = 0.1341792649024289 celldm(5) = 0.3993222732926541 celldm(6) = 0.8549392063313624 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 5 0 0 0