gt;
> 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 WI
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
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
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
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 (optio
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