The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

1) Google or a library some chemistry book and tables may help for
this question.
An other solution is obviously to optimize an abinitio supercell.
Abinit do that very well.

2)
a)  Do you know about Abinit tutorials ?
They are very helpful when you want to start using Abinit.
They are located there :
http://www.abinit.org/Infos_v5.2/tutorial/welcome.html
In them you will find all the basic information you are asking for
know and much of what you will need to continue your work.
b) It is a very interesting question. The only way I know to get this
knowledge is to do the calculation you have in mind or to search in
already published materials.

regards

PMA

On 4/15/07, Hongyi Zhao <hongyi.zhao@gmail.com> wrote:
> Dear all,
>
> In the using of abinit, I've meet the following problems:
>
> 1.  I've been puzzling that where can I find the lattice
> parameteres for a given element or compound combined with the
> infomations about its space group, so that I can quickly construct the
> corresponding input files for ab initio programs.  Would anyone like give
> me some hints on this thing?
>
> 2.  If I want to research the vacancies in, say, HfO2, I must do the
> following things:
>
> Construct a supercell with HfO2, then subtract some O atoms in it, so
> the vacancies can be generated in this way.  The problems I want to know
> are:
>
> a).  With which parameter(s) can I control the total number of atoms in
> my model when using a supercell?  For example, if I want to construc a
> supercell with 80 or other number of atomes of HfO2, would anyone give me a
> minimal sample of the input file for this case?
>
> b).  How can I know how many atoms should be suitable in the supercell
> for my research?
>
> Thanks in advance.
> ---
> Hongyi Zhao
> GnuPG DSA: 0xD108493B


--
Pierre-Matthieu Anglade