The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Hongbin,

If you are a newcomer to the ABINIT world, welcome !
Please peruse our Netiquette first before posting. ;-)
http://www.abinit.org/community/?text=netiquette
I mean, you are encouraged to attach your FULL input,
otherwise we have to play a sort of "guessing game."

I am not familiar with LiNiO2, but I assume it has
#166  (R-3m) symmetry, from a crystal database:
http://cimesg1.epfl.ch/CIOLS/crystal1.pl

I guess that your unit cell is Hexagonal,
although you wanted to treat rhombohedral-type.
Here is the inconsistency...

Please check the relevant keywords, spgroup etc.
http://www.abinit.org/Infos_v4.6/vargeo.html#spgroup
http://www.abinit.org/Infos_v4.6/spacegrouphelpfile.html
(here, please notice the two hyperlinks in the above, please click !)
http://www.abinit.org/Infos_v4.6/spgrdescription.html (*)

From the page (*)
SPGROUP  SPGAXOR  SPGORIG  BRVLTT INTERNATIONAL  SCHOENFLIES ORDER
166     1  1  7  R-3m_H  D3d5  36
166 1  2  7  R-3m_R  D3d5  12
I guess, that is why you are asked for 3 times atoms.

Examples wherein the relevant keywords
(i.e. spgroup, spgaxor, spgorig, brivltt) are used
should be found in Test_*/* or Tutorials.
(Please find them by grep, as described in the Netiquette).

I will be on vacation (away from the ML?), so let me wish,
May you welcome a Happy, Fruitful and Peaceful New Year !!

Good continuation,
Masayoshi

On 2005/12/25, at 18:58, ~{UE~} ~{:i1r~} wrote:

> Dear all:
> May you have a merry Christmas first.
> Now I am doing some calculation on LiNiO2, but there are some problems 
> with my input file:
>   ntypat 3
>   znucl  3 8 28
>   natom  12
>   typat 1 3 2 2 1 3  2 2 1 3 2 2
>   xred
>         < I give 12 reduced coordinates of atoms here>
> However, the abinis stoped and said that there should be 36 arrays 
> provided. Please help me.
> Best regards.
> Hongbin Zhang
>
> _________________________________________________________________
> ~{Cb7QOBTX~} MSN Explorer:   http://explorer.msn.com/lccn/