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Sat Aug 27 08:05:33 CEST 2011
<br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: <a href=3D"mailto:wien-bounces at zeus.theochem.tuwien.ac.at" target=3D"_=
blank">wien-bounces at zeus.theochem.tuwien.ac.at</a> [<a href=3D"mailto:wien-=
bounces at zeus.theochem.tuwien.ac.at" target=3D"_blank">wien-bounces at zeus.the=
ochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;vijaykumar gudel=
li [<a href=3D"mailto:vkgudelli at gmail.com" target=3D"_blank">vkgudelli at gmai=
l.com</a>]<br>
Gesendet: Mittwoch, 15. Februar 2012 17:07<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] REG: c/a Optimization<br>
<div><br>
Dear Tomas Kana,<br>
<br>
=A0 Thanks a lot for your replay. But according to your suggestion I have =
tried : =A0 grep :LAT =A0case.scf =A0| tail -1<br>
<br>
But from this command is giving the lattice constant of my last structure f=
ile. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using yo=
ur command I am getting the lattice constant of +4% c/a value.<br>
My question is in which output file I can find the optimized c/a value?<br>
<br>
<br>
</div><div>On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana <<a href=3D"mailt=
o:kana at seznam.cz" target=3D"_blank">kana at seznam.cz</a><mailto:<a href=3D=
"mailto:kana at seznam.cz" target=3D"_blank">kana at seznam.cz</a>>> wrote:=
<br>
><br>
> Dear Vijaykumar Gudelli,<br>
> =A0Try to extract the values of lattice constants from your scf files:=
<br>
> =A0grep :LAT =A0case.scf =A0| tail -1<br>
> =A0Regards<br>
> =A0Tomas Kana<br>
><br>
><br>
> Dear Prof. Blaha and Wien2k users,<br>
><br>
> =A0 =A0 =A0 =A0 =A0 =A0 =A0I'm doing optimization for a Hexagonal =
system with varying<br>
> c/a and with constant volume (option 2 as per User Guide from the opti=
on x<br>
> optimization)<br>
> But I could not able find out the optimized c/a ratio. I have used the=
<br>
> option to plot the graph E vs c/a in w2web page.<br>
> But I did not get the value of c/a ratio.<br>
> Can any one tell me which file I have to look for this?<br>
><br>
><br>
> --<br>
> -- *Regards*<br>
><br>
><br>
> VIJAY KUMAR GUDELLI<br>
</div>> <<a href=3D"mailto:vkgudelli at gmail.com" target=3D"_blank">vkg=
udelli at gmail.com</a><mailto:<a href=3D"mailto:vkgudelli at gmail.com" targe=
t=3D"_blank">vkgudelli at gmail.com</a>>><br>
><br>
><br>
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eochem.tuwien.ac.at" target=3D"_blank">Wien at zeus.theochem.tuwien.ac.at</a>&=
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<br>
--<br>
-- Regards<br>
<br>
<br>
VIJAY KUMAR GUDELLI<br>
</div><a href=3D"mailto:vkgudelli at gmail.com" target=3D"_blank">vkgudelli at gm=
ail.com</a><mailto:<a href=3D"mailto:vkgudelli at gmail.com" target=3D"_bla=
nk">vkgudelli at gmail.com</a>><br>
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</div></div></blockquote></div><br><br clear=3D"all"><br>-- <br>-- <u>Regar=
ds</u><br><br><br>VIJAY KUMAR GUDELLI<br><a href=3D"mailto:vkgudelli at gmail.=
com" target=3D"_blank">vkgudelli at gmail.com</a><br>IIT HYDERABAD<br>Ordnance=
Factory, Yeddumailaram=A0 <br>
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