The ABINIT Users Mailing List ( CLOSED )

[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Title: Signature text

Dear Sanjeev,

there are several places where you can find *.cif  files. There is one we use in our platform : http://rruff.geo.arizona.edu/AMS/amcsd.php

Xenophon

Sanjeev Kumar Gupta wrote:

9c021210911280433n7be0acbdi4473cd27eecbeab1@mail.gmail.com" type="cite">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.

begin:vcard
fn:Xenophon Krokidis
n:Krokidis;Xenophon
org:Scienomics
adr:;;17 square Edouard VII;Paris;;75009;France
email;internet:Xenophon.Krokidis@Scienomics.com
title:Managing Director
tel;work:+33 (0)1 53 43 51 05
tel;fax:+ 33 (0)1 53 43 92 92
tel;cell:+33 (0)6 76 68 06 47
version:2.1
end:vcard