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【求助】MS优化结构时出现以下情况(已解决)
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。。。。。。 Error in calculate_finite_basis: previous basis set had effective cut-off energy = 256.068 eV and proposed basis has effective cut-off energy = 256.068 eV => need to increase finite_basis_spacing Writing model to Pd__3_.check Error in calculate_finite_basis: cut off energies are not distinct - need to increase finite_basis_spacing ************** K-point 不合适。有哪位高手解释下k-point是个什么东东? [ Last edited by xiaojuan5886 on 2009-9-10 at 21:25 ] |
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