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huyaoqiao

Ìú³æ (СÓÐÃûÆø)


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The GGA tag is further used to choose the appropriate exchange functional. The original vdW-DF of Dion et al uses revPBE, therefore the vdW-DF can be chosen by setting

GGA = RE
LUSE_VDW = .TRUE.
AGGAC = 0.0000

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zhangfrank

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huyaoqiao(½ð±Ò+1): лл²ÎÓë
POTCARÎļþ»¹ÓÃPBEÊÆ

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3Â¥2017-05-19 18:20:30
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huyaoqiao

Ìú³æ (СÓÐÃûÆø)


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3Â¥: Originally posted by zhangfrank at 2017-05-19 18:20:30
POTCARÎļþ»¹ÓÃPBEÊÆ

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2017-05-19 17:07   »Ø¸´  
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