ABINIT calculates Muliken charge or bond population

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

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lzl8181
Posts: 5
Joined: Thu Jan 27, 2011 12:31 am

ABINIT calculates Muliken charge or bond population

Post by lzl8181 » Fri Mar 18, 2011 1:01 am

Hello, dear experts
I am a beginner of ABINIT, I find some time I have to calculate Muliken population or bond population, for example, using F.M. Gao's emprical formula to calculate the hardness of crystals, [F.M. Gao's etal, Hardness of Covalent Crystals, PRL. 91(2003) 015502], but I find I can't get them with ABINIT, if it can? It seems that Born effective charges are equivalent to atomic population, can they substitute Muliken population or bond population?
best wishs!

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