The ABINIT Users Mailing List ( CLOSED )

[zahra hooshmand <z.hooshmand@gmail.com>]

Hi,

you can search some structures with same space group as yours, and take a look at its contents, then you have to change the contents so that your structure be presented in the file. this is a typical form of cif file.

 

Regards

Zahra Hooshmand

Sharif University of Technology

Tehran, Iran

On Sat, Nov 28, 2009 at 4:03 PM, Sanjeev Kumar Gupta <skgupta.physics@gmail.com> wrote:

Thank You very much sir for kind help.
Please clear me some of points.

1. What is .cif file? How to I get?
2. These input, Where i have to give to obtain xred?

Kind Regards
Sanjeev Gupta

2009/11/28 Josef Zwanziger <jzwanzig@gmail.com>

Well, xred is crystallographic data. From a .cif file, the space group number, Z, and the atom positions of the asymmetric unit (input as xred) will be enough for abinit to fill in the rest.

Sent from my iPod

On 2009-11-28, at 5:49, Sanjeev Kumar Gupta <skgupta.physics@gmail.com> wrote:

Dear Sir,

Can you tell me how I can obtain xred for any system? Is any scripts which can convert crystallographic data into abinit xred?

Thanks
Sanjeev GUPTA

--
S. K. Gupta
PhD Student,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.

--
S. K. Gupta
PhD Student,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.

-- 
Regards
Zahra Hooshmand