[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
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>    1. Preference of impurity (Padmaja Patnaik)
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> 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>
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> 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
> 
> 
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