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]" 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 > 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>> > > > > > > _______________________________________________ > > 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> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com IIT HYDERABAD Ordnance Factory, Yeddumailaram ANDHRA PRADESH INDIA Mobile No:9247245721 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/77da81e2/attachment.htm>