In principle, first-principles can calculate the dielectric constant, but it is not implemented in the current official version of the SIESTA code. Look into the following link. http://www.icmab.es/dmmis/leem/siesta/Databases/BasisSets/ See the example of SrTiO3,e.g.
Dr. Gul Rahman Assistant Professor, Department of Physics, Quaid-i-Azam University, Islamabad, Pakistan --- On Sun, 9/12/12, Sergio Ferrari <[email protected]> wrote: From: Sergio Ferrari <[email protected]> Subject: Re: [SIESTA-L] Can we use SIESTA to calculate the dielectric constant To: [email protected] Received: Sunday, 9 December, 2012, 1:32 AM I am not an expert, but in my humble opinion there is no way (up to today) to calculate ab-initio the dielectic constant of a material. Please any other physicist expert in this area correct me if I am wrong. 2012/12/8 郭振东 <[email protected]> Dear Siesta User Can we use SIESTA to calculate the dielectric constant of the material such as BN ? Best regards Zhendong -- ************************************************ Dr. Sergio Ferrari Depto. de Física-Fac. de Ingeniería INTECIN (UBA-CONICET) Av. Paseo Colón 850 C1063ACV-Ciudad de Buenos Aires ARGENTINA Tel: +54 (11) 4342-1396 (Directo) 4342-9184/4343-0891/4343-2775 (Int. 244/232) http://intecin.fi.uba.ar ************************************************
