Subject: Re: CCL:Ab initio MD codes again

From: Noppawan Tanpipat <[email-masked]>
Date: Mon, 13 Sep 1999 14:01:34 -0700

To add to the collection below, DMol3 - a local-orbital molecular and
periodic DFT code from MSI - also does MD and simmulated annealing. 

Noppawan Tanpipat

At 08:00 PM 9/13/99 +0100, Keith Refson wrote:
>Reinaldo Pis Diez writes:
> > Does anybody know if any of the AI-MD codes mentioned by Andrzej
> > Szymoszek allow the treatment of spin-polarized systems? 
> > The fhi98md code doesn't do it as far as I know. I wonder if VASP and the
> > Parrinello's code do. 
>
>Both VASP and CASTEP are able to do spin-polarized calculations. So
>can one more plane-wave code which was not mentioned, FEMD, written by
>Ali Alavi now at Queens University, Belfast.  I don't know his
>position on sharing the code however.
>
>It is perhaps also worth mentioning that CASTEP is available free of
>charge in source code form to all UK academics under an agreement
>between MSI and the UK Car-Parrinello consortium.
>
>I can't find the original question to see the exact scope, but you can
>also perform ab-initio MD with two other non-plane-wave codes I know
>of, SIESTA which is a local-orbital periodic DFT code from Madrid
>(P. Ordejon et al Phys. Rev B51 (1995) 1456-1476), and WIEN95 (98?)
>which is a LAPW code from Karl-Heinz Schwarz's group in Vienna.  I
>can't be sure, but I also have a vague recollection that AMD
>(Amsterdam Density Functional) also does MD.
>
>Keith Refson
>
>-- 
>Dr Keith Refson,        "Paradigm is a word too often used by those who would
>Dept of Earth Sciences      like to have a new idea but cannot think of
one." 
>Parks Road,                  -- Mervyn King, Deputy Governor, Bank of England
>Oxford OX1 3PR, UK        
>Keith.Refson@                       Tel: 01865 272026
>             earth.ox.ac.uk         Fax: 01865 272072
>
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