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tyxcn

木虫 (正式写手)

[求助] 50金币求助A类错误!

各位大侠,投文章遇到几个A类错误,请大家帮忙,非常感谢,祝大家新年愉快!
The Reported and Calculated Rho(min) Differ by .       3.33 eA-3
Reported and Calculated  wR2 Differ by .........    -0.0626      
Large Calcd. Negative Residual Density on    Co1      -3.62 eA-3
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【答案】应助回帖

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感谢参与,应助指数 +1
lijunjie84: 金币+1, 辛苦了! 2013-02-11 16:35:16
第三条应该是没重原子各向异性,第二条应该是多修几遍收敛吧。
建议楼主最好是给全信息,点开错误说明发上来看看
退思补过
2楼2013-02-09 07:28:50
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