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fangyongxinxi

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Originally posted by fangyongxinxi at 2011-05-28 11:31:42:
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3Â¥2011-05-28 14:16:43
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zhang668

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ºØÒÇ(½ð±Ò+1): ¶àл²ÎÓ룡 2011-05-28 21:18:03
fangyongxinxi(½ð±Ò+3): 2011-05-30 09:29:31
VASP LDAÓëGGA¶¼Óеġ£
4Â¥2011-05-28 18:04:57
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enola

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5Â¥2011-05-29 12:56:16
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ahu1221

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youzhizhe(½ð±Ò+1, 1STÇ¿Ìû+1): лл½»Á÷¡£ 2011-06-10 10:42:15
ØÍÊÆ°´²úÉú·½·¨¿ÉÒÔ·ÖΪPP (standard pesudopotential£¬ÆäÖд󲿷ÖÊÇUSPP, ultrasoft pesudopotential) ºÍ PAW (projector augmented wave method)¡£°´½»»»¹ØÁªº¯ÊýµÄ²»Í¬ÓÖ¿ÉÒÔÓÐ LDA (local density approximation) ºÍ GGA (generalized gradient approximation)£¬ÆäÖÐGGAÖ®ÏÂÓÖ¿ÉÒÔÔÙ·ÖΪPW91ºÍPBE¡£

pot ==> PP, LDA
pot_GGA ==> PP, GGA
potpaw ==> PAW, LDA
potpaw_GGA ==> PAW, GGA, PW91
potpaw_PBE ==> PAW , GGA, PBE


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