[Pw_forum] How to calculate a, c/a of BaTiO3 in perrovskite structure

[mtt physics]

Dear all
I have a problem I set alat=7.40 7.41 7.42 7.43 7.44 7.45 7.46 7.47 7.48 7.49 7.50
and I vary clat=1.005 1.010 1.015 1.020 1.025 1.030 1.035 1.040 1.045 1.050 1.055 1.060 1.065 
when alat increase  clat decrease to neary perfect cubic 
How I must be going the problem

Abdulmutta
I am alone

> From: pw_forum-request at pwscf.org
> Subject: Pw_forum Digest, Vol 30, Issue 23
> To: pw_forum at pwscf.org
> Date: Sat, 12 Dec 2009 09:00:38 +0100
> 
> Send Pw_forum mailing list submissions to
> 	pw_forum at pwscf.org
> 
> To subscribe or unsubscribe via the World Wide Web, visit
> 	http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> 	pw_forum-request at pwscf.org
> 
> You can reach the person managing the list at
> 	pw_forum-owner at pwscf.org
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
> 
> 
> Today's Topics:
> 
>    1. Preference of impurity (Padmaja Patnaik)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Fri, 11 Dec 2009 20:17:00 +0000 (GMT)
> From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
> Subject: [Pw_forum] Preference of impurity
> To: pw_forum at pwscf.org
> Message-ID: <884255.16332.qm at web26105.mail.ukl.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear all
> 
> My query is not related to Quantum-espresso code, as it is supposed to be in this forum. I want to know which impurities are preferred for a semiconductor for practical use, those creating a shallow level or those creating a deep level ? I would also like to know any material which can give me details of this information.
> Thanks in advance.
> 
> Regards 
> Padmaja Patnaik
> 
> Research Scholar
> 
> Dept of Physics
> 
> IIT Bombay
> 
> Mumbai, India
> 
> 
>       
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091211/990e438f/attachment.html 
> 
> ------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> End of Pw_forum Digest, Vol 30, Issue 23
> ****************************************
 		 	   		  
_________________________________________________________________
Windows Live Hotmail: เพื่อนของคุณได้รับรู้การอัปเดต Facebook ของคุณได้ทันทีจาก Hotmail®
http://www.microsoft.com/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:th-th:SI_SB_4:092009
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091212/27bed8e3/attachment.htm