Dear,the ghost atoms calculations seem to little effects on the total energy from my results. Is there any wrong?
My results about a nitrogen-vacancy center in bulk diamond C62N (2*2*2): The results with ghost atoms: siesta: Program's energy decomposition (eV): siesta: Eions = 16680.576136 siesta: Ena = 3653.202863 siesta: Ekin = 7163.588024 siesta: Enl = -820.400928 siesta: DEna = -182.458272 siesta: DUscf = 15.575306 siesta: DUext = 0.000000 siesta: Exc = -3054.613637 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -9905.679557 siesta: Etot = -9905.682781 siesta: FreeEng = -9905.682783 siesta: Final energy (eV): siesta: Kinetic = 7163.588024 siesta: Hartree = 894.608032 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -3054.613637 siesta: Ion-electron = -8393.758885 siesta: Ion-ion = -6515.506314 siesta: Ekinion = 0.000000 siesta: Total = -9905.682781 The results without ghost atoms: siesta: Program's energy decomposition (eV): siesta: Eions = 16680.576136 siesta: Ena = 3653.202863 siesta: Ekin = 7164.385562 siesta: Enl = -820.554764 siesta: DEna = -182.943454 siesta: DUscf = 15.589130 siesta: DUext = 0.000000 siesta: Exc = -3054.694636 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -9905.587400 siesta: Etot = -9905.591435 siesta: FreeEng = -9905.591437 siesta: Final energy (eV): siesta: Kinetic = 7164.385562 siesta: Hartree = 894.861106 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -3054.694636 siesta: Ion-electron = -8394.637153 siesta: Ion-ion = -6515.506314 siesta: Ekinion = 0.000000 siesta: Total = -9905.591435 > -----Original E-mail----- > From: "Herbert Fruchtl" <herbert.fruc...@st-andrews.ac.uk> > Sent Time: 2011-3-17 22:36:53 > To: siesta-l@uam.es > Cc: > Subject: Re: [SIESTA-L] about basis-set superposition error (BSSE) > > You can calculate counterpoise-corrected energies by specifying ghost atoms. > There is no way of doing counterpoise-corrected geometry optimisations in > SIESTA. > > Herbert > > On 03/17/2011 01:57 PM, yf liu wrote: > > Hello everybody, > > > > whether the basis-set superposition error (BSSE) is included in siesta > > calculation. when i calculate the molecule adsorption on carbon nanotube, i > > found the adsorption energy is some higher than the well know value. how > > can i > > add the BSSE in siesta calculation? > > > > yours > > yufeng liu > > > > -- > Herbert Fruchtl > Senior Scientific Computing Officer > School of Chemistry, School of Mathematics and Statistics > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532
