[Pw_forum] Data from plot or curve
julenlist at gmail.com
Tue Dec 17 12:29:08 CET 2013
If you run a vc-relax calculation, you can use this script here:
and monitoring the convergence graphically (as mentioned on the bottom of
the post), is as easy as typing (copy/pasting) this command from the output
echo "p '< pw2cellvec.py |grep au ' u 3 w l, '' u 5 w l" | gnuplot -persist
On Tue, Dec 17, 2013 at 9:06 AM, Elliot sarpong Menkah <
elliotsmenkah at yahoo.com> wrote:
> Hello Everyone,
> I'm making a convergence test to sample out the ideal lattice parameter of
> a nickel bulk structure.
> I want to know if you take the lattice prarameter from the curve by
> inspection or your have to fit it and take the lattice parameter from
> I'm using xmgrace for the plot and using Quantum Espresso for the work.
> Thank you.
> Elliot Sarpong Menkah
> Graduate Student - Computational Chemistry / Computational Material
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah University of Science and Technology (KNUST),
> Private Mail Bag,
> Alt. Email: elliotsmenkah at gmail.com
> elliotsmenkah at hotmail.com
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Julen Larrucea
BCCMS, HMI Group, University of Bremen
Phone: +49 421 218 64582
Fax: +49 421 218 64599
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users