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> > > > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120215/951e9746/attachment.htm>