1# 2# MgCO3 in primitive cell. SZ. A couple of MD steps 3# 4SystemName MgCo3 R-3c test -- SZ, 100 Ry 5SystemLabel mgco3 6NumberOfSpecies 3 7NumberOfAtoms 10 8%block ChemicalSpeciesLabel 9 1 12 Mg 10 2 6 C 11 3 8 O 12%endblock ChemicalSpeciesLabel 13 14##%block PS.Lmax # Block to be used for DZP calculations 15## Mg 3 16## C 2 17## O 3 18##%endblock PS.Lmax 19 20PAO.BasisSize SZ 21 22# Rhombohedral primitive cell 23# (HEX 3-fold cell had A=4.635 and C=15.023, so alpha=48.179 degrees 24# and a=5.67783 Ang) 25 26LatticeConstant 5.67783 Ang 27%block LatticeParameters 281.0 1.0 1.0 48.179 48.179 48.179 29%endblock LatticeParameters 30 31AtomicCoordinatesFormat Fractional 32 33%block AtomicCoordinatesAndAtomicSpecies 34 0.0 0.0 0.0 1 35 0.5 0.5 0.5 1 36 0.25 0.25 0.25 2 37 -0.25 -0.25 -0.25 2 38 0.5274 -0.0274 0.25 3 39 0.25 0.5274 -0.0274 3 40 -0.0274 0.25 0.5274 3 41 -0.5274 0.0274 -0.25 3 42 -0.25 -0.5274 0.0274 3 43 0.0274 -0.25 -0.5274 3 44%endblock AtomicCoordinatesAndAtomicSpecies 45 46kgrid_cutoff 15.0 Ang 47 48Solution.Method diagon 49MeshCutoff 100 Ry 50DM.NumberBroyden 4 51DM.UseSaveDM T 52DM.MixingWeight 0.1 # New DM amount for next SCF cycle 53DM.Tolerance 1.d-4 # Tolerance in maximum difference 54 # between input and output DM 55WriteCoorStep .true. 56WriteForces .true. 57 58MD.TypeOfRun Verlet 59MD.Initial.Time.Step 1 60MD.Final.Time.Step 2 61MD.Length.Time.Step 1.0 fs 62 63%block Projected-density-of-states 64-30.00 15.00 0.200 500 eV 65%endblock Projected-density-of-states 66