! Pwscf input file created with ciftopw.py ! Compound: Zr3Ga5 &control calculation = 'bands' prefix = 'Zr3Ga5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7254821300724039 celldm(2) = 1.0000000000000002 celldm(3) = 1.6005127486012711 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2151342348874312 nat = 16 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 240.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01112100 0.01112100 0.00000000 1.0 0.02224201 0.02224201 0.00000000 1.0 0.03336301 0.03336301 0.00000000 1.0 0.04448402 0.04448402 0.00000000 1.0 0.05560502 0.05560502 0.00000000 1.0 0.06672603 0.06672603 0.00000000 1.0 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