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waterlily1715

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ZJboy

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ÒýÓûØÌû:
Originally posted by waterlily1715 at 2010-05-07 18:51:16:

Thank you very much! But my structure don't need optimizing,its structure have already be obtained by experiment.And I try my input file and found that the in the output is 1.0017.Do ...

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10Â¥2010-05-07 23:13:07
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recoli

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waterlily1715(½ð±Ò+5): 2010-05-04 10:12
gavinliu7390(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-05-09 08:46:29
guess=mix
2Â¥2010-04-29 20:20:07
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waterlily1715

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ÒýÓûØÌû:
Originally posted by recoli at 2010-04-29 20:20:07:
guess=mix

Ê®·Ö¸ÐлÄ㣬ÎÒÖªµÀÁËÐèÒªÓÃguess=mix¹Ø¼ü×Ö£¬¿ÉÊÇÎÒÏëÖªµÀÔÚ¼ÆËã¶Ô³ÆÐÔÆÆËðµÄʱºò£¬ÔõÑùÔÚÈýÖØÌ¬µÄ»ù´¡ÉÏmix£¬ÔÚÊäÈëÎļþÀïÊÇÊäÈë1»¹ÊÇ3°¡£¬ÎÒ×Ô¼º¿´ÎÄÏ×ѧµÄ£¬ËùÒÔÓÐÐí¶à²»¶®µÃµØ·½£¬Çë¶à¶àÖ¸½Ì°¡!
3Â¥2010-05-04 10:25:27
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recoli

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aylayl08(½ð±Ò+1):лл½â´ð 2010-05-07 18:15:29
spin multiplicity=1 for BS state
4Â¥2010-05-04 15:10:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

waterlily1715

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by recoli at 2010-05-04 15:10:11:
spin multiplicity=1 for BS state

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5Â¥2010-05-07 16:08:06
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recoli

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
aylayl08(½ð±Ò+2):ллÔٴλظ´ 2010-05-07 18:15:45
waterlily1715(½ð±Ò+5): 2010-05-07 18:39:08
I didn't find any mistake. Just try it. Check the in the output.

"ÔÚÈýÖØÌ¬µÄ»ù´¡ÉÏ", I think it means that you optimize your structure by triplet calculation, and then calculate the broken-symmetry state at this optimized structure.
6Â¥2010-05-07 17:28:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

waterlily1715

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by recoli at 2010-05-07 17:28:02:
I didn't find any mistake. Just try it. Check the in the output.

"ÔÚÈýÖØÌ¬µÄ»ù´¡ÉÏ", I think it means that you optimize your structure by triplet calculation, and then cal ...

Thank you very much!
7Â¥2010-05-07 18:40:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

waterlily1715

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by recoli at 2010-05-07 17:28:02:
I didn't find any mistake. Just try it. Check the in the output.

"ÔÚÈýÖØÌ¬µÄ»ù´¡ÉÏ", I think it means that you optimize your structure by triplet calculation, and then cal ...

Thank you very much! But my structure don't need optimizing,its structure have already be obtained by experiment.And I try my input file and found that the in the output is 1.0017.Does it mean that it is broken-symmetry state?
8Â¥2010-05-07 18:51:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

recoli

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by waterlily1715 at 2010-05-07 18:51:16:

Thank you very much! But my structure don't need optimizing,its structure have already be obtained by experiment.And I try my input file and found that the in the output is 1.0017.Do ...

I think so.
9Â¥2010-05-07 20:03:52
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