[Pw_forum] speeding up vc-relax

Paolo Giannozzi giannozz at nest.sns.it
Tue Jan 17 17:56:32 CET 2006


On Tuesday 17 January 2006 17:51, Nichols A. Romero wrote:

> I was doing vc-relax on a vdW bonded system

you shouldn't. Van der Waals bonded systems are not well
described by DFT.

Paolo

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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