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