Dear Siesta Users I am trying to understand the units used in the MM.Potentials input block to use the Grimme potential in Siesta. In the paper of Grimme, the C6 constant is given in (J/mol) nm^6. On the other hand, the Siesta manual says that MM.UnitsDistance is Angstrom and MM.UnitsEnergy is eV. Well, I am thinking the the C6 constant should then be given in (eV) Ang^6. Am I right?
Thanks in advance Paulo Piquini -- Paulo Cesar Piquini Departamento de Física (Physics Department) Universidade Federal de Santa Maria (Federal University of Santa Maria) 97105-900 Santa Maria, RS Brasil Phone: + 55 55 3220-8609 Fax: + 55 55 3220-8032 e-mail: [email protected]; [email protected] http://w3.ufsm.br/piquini
