[Pw_forum] Data from plot or curve

[Elliot sarpong Menkah]

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 calculation.

I'm using xmgrace for the plot and using Quantum Espresso for the work.

Thank you.

 Regards,

Elliot.


Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058


Alt. Email: elliotsmenkah at gmail.com
                elliotsmenkah at hotmail.com

webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
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