! Pwscf input file created with ciftopw.py ! Compound: MgSiO3 &control calculation = 'bands' prefix = 'MgSiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9450393647731588 celldm(2) = 1.0000000000000000 celldm(3) = 1.4492188046327878 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8293790741057649 nat = 10 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 O 15.9994 O.rel-pbe-n-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 494 0.00000000 0.00000000 0.00000000 1.0 0.00390453 0.00390453 0.00000000 1.0 0.00780905 0.00780905 0.00000000 1.0 0.01171358 0.01171358 0.00000000 1.0 0.01561810 0.01561810 0.00000000 1.0 0.01952263 0.01952263 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