! Pwscf input file created with ciftopw.py ! Compound: Ti2Zn &control calculation = 'bands' prefix = 'Ti2Zn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8743130609977872 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8608229756206586 celldm(5) = -0.8608229756206586 celldm(6) = 0.7216459512413174 nat = 3 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 440 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.00675676 1.0 -0.00000000 -0.00000000 0.01351351 1.0 -0.00000000 -0.00000000 0.02027027 1.0 -0.00000000 -0.00000000 0.02702703 1.0 -0.00000000 -0.00000000 0.03378378 1.0 -0.00000000 -0.00000000 0.04054054 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