[SIESTA-L] Cobalt

2008-06-19 Thread Ali Jaafar
Dear SIESTA users, I need a Basis for Cobalt (Co) atom. I hope that someone among you, has already worked on the Cobalt send me the basis for Cobalt (Co) thanks in advance Ali.

Re: [SIESTA-L] Cobalt

2008-06-19 Thread Sushil Auluck
hi, you can it from the siesta pseudopotential/basis database website. http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Departme

Re: [SIESTA-L] Cobalt

2008-06-19 Thread Subhra Kulshrestha
, GWALIOR - 474011 (M.P.), INDIA --- On Thu, 19/6/08, Ali Jaafar <[EMAIL PROTECTED]> wrote: From: Ali Jaafar <[EMAIL PROTECTED]> Subject: [SIESTA-L] Cobalt To: SIESTA-L@listserv.uam.es Date: Thursday, 19 June, 2008, 1:53 PM Dear SIESTA users, I need a Basis for Cobalt (Co) atom.

Re: [SIESTA-L] Cobalt

2008-06-19 Thread Marcos Verissimo Alves
Ali, Since there is no basis set for Co contributed to the database of siesta, you can do two things to get a suitable basis set: either you optimize it by the simplex method (see the references on the siesta website: Anglada et al), or you scan the possible values of energy shifts, optimizing th

Re: [SIESTA-L] Cobalt

2008-06-19 Thread Noah, Meg A
How do you determine the 'best' PAO.Basis? Thank you in advance. From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Eduardo Anglada Sent: Thu 6/19/2008 9:50 AM To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA

Re: [SIESTA-L] Cobalt

2008-06-19 Thread Eduardo Anglada
: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Eduardo Anglada Sent: Thu 6/19/2008 9:50 AM To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Cobalt This is the "best" Co basis that I have used: %block PAO.Basis Co 3 0.0 n=4

Re: [SIESTA-L] Cobalt

2008-06-25 Thread Marcos Verissimo Alves
gt;> From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta >> on behalf of Eduardo Anglada >> Sent: Thu 6/19/2008 9:50 AM >> To: SIESTA-L@listserv.uam.es >> Subject: Re: [SIESTA-L] Cobalt >> >> >> >> >> >> This i

Re: [SIESTA-L] Cobalt

2008-07-02 Thread Eduardo Anglada
is? Thank you in advance. From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Eduardo Anglada Sent: Thu 6/19/2008 9:50 AM To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Cobalt This is the "best" Co basis that I