! Pwscf input file created with ciftopw.py ! Compound: MnSi2O5 &control calculation = 'bands' prefix = 'MnSi2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7598513794747142 celldm(2) = 1.0000000000000000 celldm(3) = 1.2746163544814695 celldm(4) = 0.2538112808577311 celldm(5) = 0.2538112808577311 celldm(6) = -0.2484410003754116 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 0.00953570 0.00953570 0.00308491 1.0 0.01907140 0.01907140 0.00616983 1.0 0.02860711 0.02860711 0.00925474 1.0 0.03814281 0.03814281 0.01233966 1.0 0.04767851 0.04767851 0.01542457 1.0 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