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# MgCO3 in primitive cell. SZ. Variable cell
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SystemName MgCo3 R-3c test -- SZ, 100 Ry -- variable cell at 50 Gpa
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%block ChemicalSpeciesLabel
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%endblock ChemicalSpeciesLabel
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# Rhombohedral primitive cell
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# (HEX 3-fold cell had A=4.635 and C=15.023, so alpha=48.179 degrees
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LatticeConstant 5.67783 Ang
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%block LatticeParameters
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1.0 1.0 1.0 48.179 48.179 48.179
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%endblock LatticeParameters
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AtomicCoordinatesFormat Fractional
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%block AtomicCoordinatesAndAtomicSpecies
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-0.5274 0.0274 -0.25 3
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-0.25 -0.5274 0.0274 3
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0.0274 -0.25 -0.5274 3
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%endblock AtomicCoordinatesAndAtomicSpecies
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Solution.Method diagon
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DM.MixingWeight 0.1 # New DM amount for next SCF cycle
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DM.Tolerance 1.d-4 # Tolerance in maximum difference
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# between input and output DM
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MD.Target-pressure 50.0 GPa
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MD.Max-Stress-Tol 2.0 GPa