! Pwscf input file created with ciftopw.py ! Compound: Ba2Mg3Si4 &control calculation = 'bands' prefix = 'Ba2Mg3Si4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2048772629069049 celldm(2) = 1.0000000000000000 celldm(3) = 2.4178826553144250 celldm(4) = 0.0805810513701302 celldm(5) = 0.0805810513701302 celldm(6) = 0.7442611146834908 nat = 18 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 287 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 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