The ABINIT Users Mailing List ( CLOSED )

[okuno@osa.sci.jri.co.jp]

Dear Abinit Users.

We are now developing  modeling tool or "Editor" for crystal structure  
which preparing  the 230 space group template of the csyrtals.
We name it "XtalEdit". 

XtalEdit is a flexible crystal-structure modelling tool, especially for 
electronic structure calculations.

You can make the crystal structure by "editing" the space group template file.
These "template crystal structure file" (we name *csy1 file) is prepared for 
all space 
group number and you add  the necessary information like lattice constants 
into the file. 
which is from the space group number and lattice 
constant and can check the structure by the Vewer (Rasmol).  
Also you can write python program in the template crystal structure file, so 
you can make more complex crystal structure (like surface structure, 
impurity in the super cell and  molecular structure ) flexibly.
Some samples are prepared and you can understand how to edit the files.

Furthermore, the XtalEdit supplys the interface of some electronic 
calculation engine 
like AkaiKKR, ABINIT, Full Potential LMTO (engine developed by Dr. 
M.Schilfgaarde et al).
You can make  the input file of these engine from the template crystal 
structure 
by the "Export" button of the XtalEdit,also can change the input file of the 
engine 
into the crystal file (*.csy1 file) by the Import button of XtalEdit.
(Sorry, for Abinit input file, the import button does not ajusted the multi 
data mode)
XtalEdit is so easy to be customized, and to write and add your own module.
All you need is to program python and knowledge of the data structure of 
crystal file (*.csy1 file).


You can download it from 
http://sham.phys.sci.osaka-u.ac.jp/~kkr/XtalEdit/

(Still the Home page is under developing)

The XtalEdit is free tool (not GPL, the licence is wrtten in the home page 
above) 
and run for Window and Linux.

Yukihiro Okuno 
okuno@osa.sci.jri.co.jp
The Japan Research Institute, Limited.

Takao Kotani 
kotani@phys.sci.osaka-u.ac.jp
Osaka UniversityTakao Kotani Osaka University