! Pwscf input file created with ciftopw.py ! Compound: Ti4MnBi2 &control calculation = 'scf' prefix = 'Ti4MnBi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7865065128043351 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1011850398709046 celldm(5) = -0.1011850398709046 celldm(6) = -0.7976299202581912 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 3 0 0 0