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563078032

木虫 (正式写手)

[求助] 求助A类错误

Alert level A
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on W2 2.66 eA-3
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on W4 2.37 eA-3
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on W3 2.08 eA-3
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linhua0402313

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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, 感谢应助! 2012-07-25 17:36:39
主要是残余峰太高, 考虑用命令 omit -3 50 再精修试一试
身在高山独抚琴,心随流水会知音
2楼2012-07-24 07:33:44
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563078032

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好的,谢谢老师。我试试
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3楼2012-07-24 08:11:52
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563078032

木虫 (正式写手)

PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on     W2       2.63 eA-3
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on     W6       2.07 eA-3
Please just look into the checkcif report, for instance in the web page of your submission.There you will find what you should do: to explain why there are so large positive residual electron densities (and some more details).
这是编辑的回信,怎么解释A类错误?谢谢老师。
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4楼2012-07-25 01:02:35
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