This error is not bad! The relative error is 1.5%, well within the usual error of GGA (~2%)! What makes you think it's a bad result?
On Wed, 2005-04-13 at 15:14, Li-Ger Chen wrote: > The pseudopotentials are good on bulk test (error<1 % ) > > but on dimer , that is very bad the distance between atom-atom > Experimnet value : Nb2 : 2.07 Ang > Tc2 : 2.1 Ang > > > is someone could help me , thnks a lot :-D > > Li-Ger Chen , National Taiwan > University, physice -- Dr. Marcos Veríssimo Alves Departamento de Física Universidade Federal de São Carlos São Carlos, SP - Brasil http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm *********************************** Dr. Marcos Verissimo Alves Physics Department Universidade Federal de Sao Carlos Sao Carlos, SP - Brazil http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
