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-- Dr Pierre Cazade, PhD AD3-023, Bernal Institute, University of Limerick, Plassey Park Road, Castletroy, co. Limerick, Ireland
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Hi Pierre,
good luck. Concerning distance units: It might be that there are in Bohr for MP2. But you can set the units explicitly in the input deck.
Dirk&CELL ABC 5.620 5.620 5.620 &CELL_REF ABC 5.620*1.1 5.620*1.1 5.620*1.1 &END &END CELLIf your cell has symmetry (orthorhombic, hexagonal etc) you can specify this to be kept. Similarly first optimizing just the volume and keeping the angles constant, then relaxing everything can be more efficient.
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