[Wien] REG: c/a Optimization

[vijaykumar gudelli]

Dear Tomas Kana,

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

But from this command is giving the lattice constant of my last structure
file. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using
your 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> 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>
>
>
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--
-- Regards


VIJAY KUMAR GUDELLI
vkgudelli at gmail.com
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