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[Josef Zwanziger <jzwanzig@gmail.com>]

For example, you can get cif files from the ICSD database. But any publication of a crystal structure has the same data. The atomic coordinates are the xred.

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On 2009-11-28, at 7:33, 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.

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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.