The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <m_mikami@hf.rim.or.jp>]

Dear Salima,
(and, hello folks, long time no see ;-)  I have been quite busy...now...)

You might want to cite your whole input (it would be better), but here 
it goes.

I (had to) assume a specific chalcopyrite, for example, CuFeS2.
http://rruff.geo.arizona.edu/AMS/xtal_data/CIFfiles/08187.cif

I would suggest the most simple input (relevant to the geometry part only):

spgroup 122  # I-42d
brvltt -1 # reduce to the primitive cell
acell 2*5.289 10.423 angstrom
angdeg 90 90 90  # this line may be omitted .
ntypat 3  natrd 3  typat 1 2 3
xred
0.00000 0.00000 0.00000 # Cu
0.00000 0.00000 0.50000 # Fe
0.25740 0.25000 0.12500 # S

Please modify your input (if needed).

Please refer to relevant parts in the ABINIT helpfiles
(explanation for the keywords)
http://www.abinit.org/Infos_v5.3/input_variables/keyhr.html
esp.
http://www.abinit.org/Infos_v5.3/users/spacegrouphelpfile.html
http://www.abinit.org/Infos_v5.3/users/spgrdescription.html

In passing, please refer to the following site:
http://cst-www.nrl.navy.mil/lattice/struk/e1_1.html
(the primitive cell v.s. the conventional cell, etc.)

The rest in the input may be filled by yourself...
(Some examples for geometry setting can be found in Test_v*/*.in
Just try grep "brvltt" etc.)

Bon courage, bon weekend et a bientot,
Masayoshi

Salima Saib wrote:
> hello
> i am using abinit version 4.6.5
> now i am studing chalcopyrite system, wich has the
> space group 122. the abinit
> did not detect this space group,
> my input file is
> 2*a c
> 0.5 0.5 -0.5
> 0.5 -0.5 0.5
> -0.5 0.5 0.5
> ntypat 3
> znucl z1 z2 z3
> xred
> 0.0 0.0 0.0
> 0.5 0.0 0.25
> 0.5 0.5 0.0
> 0.0 0.5 0.25
> 0.25 0.25 0.125
> -0.25 -0.25 0.125
> 0.25 -0.25 -0.125
> -0.25 0.25 -0.125
> please can every body having similar problems in the
> past, can help me
> best regards
> salima
>
>
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