! Pwscf input file created with ciftopw.py ! Compound: Mg3In &control calculation = 'bands' prefix = 'Mg3In' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.7455671269125581 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8341316913483782 celldm(5) = 0.8341316913483782 celldm(6) = 0.8341316913483781 nat = 16 ntyp = 2 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 201 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 -0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06666667 0.00000000 -0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10000000 0.00000000 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