Anisotropic Shrinking Factor
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I'm modeling ZIF-1 with lattice parameters:
(a, b, c) = 9.9561 15.1037 15.047
(alpha, beta, gamma) = 90.00 98.221 90.003Despite specifying SHRINK 3 2 2 for an SCF calculation, the output shows isotropic shrinking factors (3 3 3). Why is CRYSTAL23 not applying the anisotropic factors as input? Are there additional settings required for anisotropic k-point meshes in low-symmetry MOFs? Any insights on resolving this discrepancy would be really helpful.
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Hi,
If you want to specify an anisotropic shrinking factor, the syntax in CRYSTAL is slightly different. In your case it would be:
SHRINK 0 0 3 2 2Please, take in mind that the anisotropic shrinking factor in CRYSTAL does not work properly for those calculations where the symmetry of the system may change (for instance in frequency calculations, FREQCALC, where displaced nuclear configurations are explored, or elastic calculations, ELASTCON, where the lattice is strained, etc.).
However, for symmetry-preserving calculations (such as SCF, OPTGEOM, EOS) the use of an anisotropic shrinking factor should be fine.
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Hey,
Thank you. It works now. This Forum is a great idea!
