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brilliant

捐助贵宾 (职业作家)

[交流] NON POSITIVE DEFINITE **如何处理

请问出现** NON POSITIVE DEFINITE **如何处理
    0.0978   0.0304   0.0197   O1W  
   0.0635   0.0246   0.0025   O2  
   0.0361   0.0108  -0.0021   O3   ** NON POSITIVE DEFINITE **
   0.1068   0.0161  -0.0094   O4   ** NON POSITIVE DEFINITE **
   0.0858   0.0149   0.0097   O5  
   0.0271   0.0087   0.0022   C1  
   0.0308   0.0061  -0.0030   C2   ** NON POSITIVE DEFINITE **
   0.0269   0.0089  -0.0002   C3   ** NON POSITIVE DEFINITE **
   0.0426   0.0110  -0.0037   C4   ** NON POSITIVE DEFINITE **

[ Last edited by brilliant on 2008-11-24 at 08:35 ]
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级数收敛

★ ★
brilliant(金币+2,VIP+0):请问如何算匹配
各向同性收敛后看热参数是否与原子种类相匹配
引用回帖:
Originally posted by brilliant at 2008-11-23 22:02:
请问出现** NON POSITIVE DEFINITE **如何处理
    0.0978   0.0304   0.0197   O1W  
   0.0635   0.0246   0.0025   O2  
   0.0361   0.0108  -0.0021   O3   ** NON POSITIVE DEFINITE **
   0.1068   0. ...

4楼2008-11-24 11:17:21
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xi2004

至尊木虫 (职业作家)

★
brilliant(金币+1,VIP+0):谢谢
看看是不是空间群高低了先.
xi2004-emuch@163.com
2楼2008-11-24 08:48:40
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tspxian

木虫 (著名写手)

农民作家

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brilliant(金币+1,VIP+0):谢谢
空间群有没问题,可以检查的

[ Last edited by tspxian on 2008-11-24 at 09:36 ]
做人一定心存感激,志存高远,笑迎挑战,奋勇拼搏,勇往直前!!
3楼2008-11-24 09:33:41
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brilliant

捐助贵宾 (职业作家)

已解决,请版主关贴
5楼2008-11-25 08:51:36
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