! Pwscf input file created with ciftopw.py ! Compound: MnSe2O5 &control calculation = 'bands' prefix = 'MnSe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7819201021182636 celldm(2) = 1.0000000000000000 celldm(3) = 0.8648854747431840 celldm(4) = 0.2786906370327631 celldm(5) = 0.2786906370327631 celldm(6) = -0.3075289613561736 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 269 0.00000000 0.00000000 0.00000000 1.0 0.01175630 0.01175630 0.00227918 1.0 0.02351260 0.02351260 0.00455836 1.0 0.03526890 0.03526890 0.00683755 1.0 0.04702520 0.04702520 0.00911673 1.0 0.05878150 0.05878150 0.01139591 1.0 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