No subject

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

=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
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tu=
wien.ac.at]" im Auftrag von "vijaykumar gudelli [vkgudelli at gmail.=
com]
Gesendet: Mittwoch, 15. Februar 2012 17:07
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] REG: c/a Optimization

Dear Tomas Kana,

   Thanks a lot for your replay. But according to your suggestion I have tr=
ied :   grep :LAT  case.scf  | tail -1

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.
My question is in which output file I can find the optimized c/a value?


On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana <kana at seznam.cz<mailto:kana at sez=
nam.cz>> wrote:
>
> Dear Vijaykumar Gudelli,
>  Try to extract the values of lattice constants from your scf files:
>  grep :LAT  case.scf  | tail -1
>  Regards
>  Tomas Kana
>
>
> Dear Prof. Blaha and Wien2k users,
>
>              I'm doing optimization for a Hexagonal system with varying
> c/a and with constant volume (option 2 as per User Guide from the option =
x
> optimization)
> But I could not able find out the optimized c/a ratio. I have used the
> option to plot the graph E vs c/a in w2web page.
> But I did not get the value of c/a ratio.
> Can any one tell me which file I have to look for this?
>
>
> --
> -- *Regards*
>
>
> VIJAY KUMAR GUDELLI
> <vkgudelli at gmail.com<mailto:vkgudelli at gmail.com>>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




--
-- Regards


VIJAY KUMAR GUDELLI
vkgudelli at gmail.com<mailto:vkgudelli at gmail.com>