ABINIT calculates Muliken charge or bond population
Posted: 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!
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!