! Pwscf input file created with ciftopw.py ! Compound: Mn2V2O7 &control calculation = 'bands' prefix = 'Mn2V2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4006165690641907 celldm(2) = 1.0000000000000000 celldm(3) = 0.9022906670059440 celldm(4) = 0.1435307030238902 celldm(5) = 0.1435307030238902 celldm(6) = -0.2548241245587186 nat = 11 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01048585 0.01048585 0.00135798 1.0 0.02097170 0.02097170 0.00271597 1.0 0.03145754 0.03145754 0.00407395 1.0 0.04194339 0.04194339 0.00543194 1.0 0.05242924 0.05242924 0.00678992 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