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CastepÖнṹÓÅ»¯£¬Ê×ÏȽøÐÐÁËÓÅ»¯½Ø¶ÏÄÜ£¬ÎÒÑ¡Ôñ¼¸¸ö½Ø¶ÏÄÜÏ嵀 total energy ºÍFinal energy£¬¼ÇµÃÓÐÈË˵Á½¸ö²»Í¬½Ø¶ÏÄÜÏÂÄÜÁ¿µÄ²îֵСÓÚ0.01ev¾Í¿ÉÒÔÑ¡Ôñ´Ë½Ø¶ÏÄÜÁË¡£ÄÇôÕâ¸öÄÜÁ¿²îÊÇÖ¸µÄ total energy »¹ÊÇFinal energy£¿ÎÒÕâ¸öÌåϵ»¹ÐèÒª½øÒ»²½ÓÅ»¯Â𣨽ضÏÄÜ£©£¿ лл £¨4£©cutoff=450 ev Converged in 34 iterations to a total energy of -856.736571 eV Final energy, E = -6230.137408231 eV Final free energy (E-TS) = -6230.206701738 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -6230.172054984 eV £¨5£©cutoff=500 ev Converged in 33 iterations to a total energy of -856.759652 eV Final energy, E = -6230.299477334 eV Final free energy (E-TS) = -6230.369307456 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -6230.334392395 eV £¨6£©cutoff=550 ev Converged in 38 iterations to a total energy of -856.767401 eV Final energy, E = -6230.463065004 eV Final free energy (E-TS) = -6230.533405609 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -6230.498235306 eV £¨7£©cutoff=600 ev Converged in 36 iterations to a total energy of -856.773858 eV Final energy, E = -6230.598273635 eV Final free energy (E-TS) = -6230.667736817 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -6230.633005226 eV |
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xyzmuch(½ð±Ò+2): 2010-05-12 10:53:59
hometownlove(½ð±Ò+2):лл½»Á÷ 2010-05-12 14:21:17
xyzmuch(½ð±Ò+2): 2010-05-12 10:53:59
hometownlove(½ð±Ò+2):лл½»Á÷ 2010-05-12 14:21:17
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3Â¥2010-05-12 10:50:03
chensxxy
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xyzmuch(½ð±Ò+2): 2010-05-12 10:53:49
hometownlove(½ð±Ò+2):лл½»Á÷ 2010-05-12 14:21:11
xyzmuch(½ð±Ò+2): 2010-05-12 10:53:49
hometownlove(½ð±Ò+2):лл½»Á÷ 2010-05-12 14:21:11
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2Â¥2010-05-12 10:45:17
franch
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4Â¥2010-05-12 13:50:04
franch
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hometownlove(½ð±Ò+1):лл½»Á÷ 2010-05-12 14:21:23
xyzmuch(½ð±Ò+10): 2010-05-19 09:36:47
hometownlove(½ð±Ò+1):лл½»Á÷ 2010-05-12 14:21:23
xyzmuch(½ð±Ò+10): 2010-05-19 09:36:47
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