Code "ev.x" performs a fit with an equation of state: see
PW/tools/ev.f90
P.
On Tue, 2013-12-17 at 00:06 -0800, Elliot sarpong Menkah 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
Dear Elliot,
there is not much to explain. It goes trough the pw.x output and searches
for "CELL_PARAMETERS" and parses the next three lines. Then it calculates
the a,b and c cell parameters and the angles between them for each
iteration, so you can monitor any of them along the relaxation.
For
Dear Elliot,
If you run a vc-relax calculation, you can use this script here:
http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/
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
Dear Julen,
Thank you very much.
I have checked out the link and and site.
but i don't seem to really understand the scripting that has gone in
there since I'm not familiar with python.
I'm ready for you to run me through a step-wise process if you do not mind.
Thanks a lot.
Regards,
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
