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lxy12365492木虫 (正式写手)
小运河上最彪的女人
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[求助]
用MS中的morphology模块模拟的晶体找不到稳定晶面，请大神帮忙看下哪里出了问题？
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Warning the calculated value of the energy may not be reliable, as the charge groups are large relative to the cutoff. Try reducing the charge group size or use a cutoff of at least 17 Angstroms. WARNING: Face { 0 14 60} is unstable. Attachment energy value (612370 kcal/mol) of most stable surface is positive. WARNING: No habit calculation will be attempted because of unstable crystal surfaces. Task terminated : Tue Sep 20 09:09:04 2016 Total CPU time used : 13:23:53 hours WARNING: The growth rate calculation found one or more unstable crystal surfaces. Check the lattice energy, it should be negative for a stable crystal structure. If it is not you may be using an unsuitable forcefield for the crystal under consideration or you may have an unstable or an unoptimized crystal structure. Termination status : Not successful |
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