! Pwscf input file created with ciftopw.py ! Compound: ZrTiAs &control calculation = 'bands' prefix = 'ZrTiAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8758129094221072 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8839283534167092 celldm(5) = -0.8839283534167092 celldm(6) = 0.7678567068334188 nat = 6 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-n-nc.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00847458 1.0 0.00000000 0.00000000 0.01694915 1.0 0.00000000 0.00000000 0.02542373 1.0 0.00000000 0.00000000 0.03389831 1.0 0.00000000 0.00000000 0.04237288 1.0 0.00000000 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