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The only parameter that must be known in order for this correction term to be evaluated is dEtot/d lnEcut, where Etot is the total energy of the system and Ecut is the cutoff energy. CASTEP can calculate this term automatically or you can input this parameter manually.

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gongjijun

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carlaty(½ð±Ò+1): 2010-07-02 10:39:44
gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-07-02 11:25:53
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gongjijun

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lvjian8596(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-07-01 13:05:22
carlaty(½ð±Ò+1):лл 2010-07-02 09:55:15
dEtot/d lnEcut  Õâ¸öÔÚËüµÄÊä³öÎļþ.castepÖÐÓеģ¬ºÃÏñÒ»°ã²âÊÔÈý¸ö£¬Äã¿ÉÒÔ¿´¿´Êä³öÎļþ¡£
2Â¥2010-07-01 12:55:17
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carlaty

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ÒýÓûØÌû:
Originally posted by gongjijun at 2010-07-01 12:55:17:
dEtot/d lnEcut  Õâ¸öÔÚËüµÄÊä³öÎļþ.castepÖÐÓеģ¬ºÃÏñÒ»°ã²âÊÔÈý¸ö£¬Äã¿ÉÒÔ¿´¿´Êä³öÎļþ¡£

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3Â¥2010-07-02 09:55:32
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carlaty

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by gongjijun at 2010-07-01 12:55:17:
dEtot/d lnEcut  Õâ¸öÔÚËüµÄÊä³öÎļþ.castepÖÐÓеģ¬ºÃÏñÒ»°ã²âÊÔÈý¸ö£¬Äã¿ÉÒÔ¿´¿´Êä³öÎļþ¡£

ÎÒ½ñÌìÓÖ¿´ÁËһϣ¬Ã²ËÆdEtot/d lnEcut »áÔÚxcdÎļþÖÐÒÔÇúÏßµÄÐÎʽ¸ø³öÀ´¡£
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[ Last edited by carlaty on 2010-7-2 at 10:02 ]
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