[Wien] REG: c/a Optimization

[vijaykumar gudelli]

Thanks a lot for your suggestion. I will go through it.

On Thu, Feb 16, 2012 at 1:06 PM, Fecher, Gerhard <fecher at uni-mainz.de>wrote:

> This is probably not given in any outputfile,
> If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a
> window should be something like
> (note works only for 5 points, but you may reduce to 5 by deleting or
> renaming the scf files where the points arer too
> far away from the minimum, if you calculated for more points)
>
> Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
> a1              = -53886.3
> a2              = -0.000104654
> a3              = 2.13829e-05
> a4              = -1.27083e-06
> a5              = 1.45221e-05
>
> From dE/dx = 0 you find what you are looking for.
>
>
>
> 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."
>
> ====================================
> 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.tuwien.ac.at]&quot; im Auftrag von
> &quot;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
> 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<mailto:
> 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<mailto:vkgudelli at gmail.com>>
> >
> >
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>
>
>
>
> --
> -- Regards
>
>
> VIJAY KUMAR GUDELLI
> vkgudelli at gmail.com<mailto:vkgudelli at gmail.com>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>



-- 
-- *Regards*


VIJAY KUMAR GUDELLI
vkgudelli at gmail.com
IIT HYDERABAD
Ordnance Factory, Yeddumailaram
ANDHRA PRADESH
INDIA
Mobile No:9247245721
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