[Pw_forum] Input file for MgB2C2.

[Eyvaz Isaev]

> I want to construct the corresponding crystal structure information for 
> pwscf based on the above content.  Any hints?

You have all the information to build the crystal structure. Please read carefully the page info. 


Bests,
Eyvaz.

 
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


________________________________
From: Hongsheng Zhao <zhaohscas at yahoo.com.cn>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Sunday, July 17, 2011 7:24 AM
Subject: [Pw_forum] Input file for  MgB2C2.

Hi all,

I obtain the xyz format crystal structure information for MgB2C2 - with 
the spacegroup of Cmca (#64) - from the following webpage:

http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos

 

I want to construct the corresponding crystal structure information for 
pwscf based on the above content.  Any hints?

Regards
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110716/89826740/attachment.htm