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4Â¥2012-05-08 16:56:33
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2Â¥2012-05-07 13:23:36
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3Â¥2012-05-08 16:31:17
lifeycc
Ìú³æ (СÓÐÃûÆø)
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MVP41: ½ð±Ò+4, ¡ï¡ï¡ïºÜÓаïÖú, ·Ç³£¸Ðл 2012-05-09 08:54:10
Óù½£½ºþ: ½ð±Ò+2, лл~~ 2012-05-08 20:00:30
MVP41: ½ð±Ò+4, ¡ï¡ï¡ïºÜÓаïÖú, ·Ç³£¸Ðл 2012-05-09 08:54:10
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BFGS: finished iteration 49 with enthalpy= -4.99445386E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 3.206652E-006 | 2.000000E-005 | eV | Yes | <-- BFGS | |F|max | 4.732415E-002 | 5.000000E-002 | eV/A | Yes | <-- BFGS | |dR|max | 1.426954E-003 | 2.000000E-003 | A | Yes | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS BFGS: Geometry optimization completed successfully. ´Óµ×²¿ÍùÉÏ¿´µÚÒ»¸öÕâ¸ö±í£¬Èý¸öyes¾Í˵Ã÷ÊÕÁ²ÁË |

5Â¥2012-05-08 18:35:58













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