Ok, but how to know that, a priori, before starting a simulation? I mean, how many atoms besides the ones explicitly defined in my input should I take into account?
Roberto ________________________________ From: Eduardo Anglada <[EMAIL PROTECTED]> To: [email protected] Sent: Tuesday, November 4, 2008 1:33:54 PM Subject: Re: [SIESTA-L] Bulk cohesion energy Hola, You sum the multiplication of the number of basis functions of each species by the number of atoms of that species. You should take into account more than the atoms explicitly defined in your input. Best, Eduardo On 04/11/2008, at 11:38, Roberto Veiga wrote: Thank you, Eduardo. How do I obtain the total number of basis functions for a condensed system? Should I take into account more than the atoms explicitly defined in my input? Roberto ________________________________ From: Eduardo Anglada <[EMAIL PROTECTED]> To: [email protected] Sent: Tuesday, November 4, 2008 9:45:34 AM Subject: Re: [SIESTA-L] Bulk cohesion energy Hi, At the beginning of each SIESTA run, during the generation of the atomic orbitals, the number of basis functions for each species is written. Best Eduardo On 03/11/2008, at 21:05, Roberto Veiga wrote: Where in the output can I find the number of basis functions? Roberto ________________________________ From: Oleksandr Voznyy <[EMAIL PROTECTED]> To: [email protected] Sent: Monday, November 3, 2008 3:41:53 PM Subject: Re: [SIESTA-L] Bulk cohesion energy > I did like that: > E=E(Fe-bulk)-E(Fe-isolated) > and I obtained 4.80 eV This doesn't mean anything yet. It's the same as fitting pseudopotential to obtain better lattice constant. > So I think that in this case the BSSE correction is negligible. Try it before saying it. The single atom vs atom in the bulk is the situation when one would expect the strongest BSSE.
