Now read Martins mail again, and consider what he writes about enlarging
the lattice constants (i.e. increasing the volume of the cell). Then,
ponder what it means that you have 2 degrees of freedom here: a and c,
or alternatively, volume and c/a.
Stefaan
Ghosh SUDDHASATTWA wrote:
Dear
Dear Stefaan,
Probably you are right. But then how to tackle with the point you raised
(point no.2)
One thing would be to vary c/a with constant volume (option 2), but then I
do not have a priori information on the optimized parameters.
Suddhasattwa Ghosh
-Original Message-
From:
But then how to tackle with the point you raised
(point no.2)
One thing would be to vary c/a with constant volume (option 2), but then I
do not have a priori information on the optimized parameters.
So what? The total energy tells you in which direction you have to
change the volume
Dear Dr.Stefaan,
Coming back to the problem we discussed regarding lattice stability a few
days back, I have done a few things but am not able to proceed further.
I imagine Pu in a Zr lattice (hcp, space group 194)
There is only one equivalent position (0.333 0.67 0.25)
I replaced
1) I hope you know what you are plotting if you make a 2D (a,c) scan and
then chose energy vs volume in plot.
2) Think about this: a section of a parabola far away from its minimum
might look like a straight line.
Stefaan
Coming back to the problem we discussed regarding lattice stability
Dear Ghosh Suddhasattwa,
being a beginner with Wien2k myself and not having read your exchange with
Stefaan I probably should be quiet to avoid confusion but maybe its simple:
Did you adapt (enlargen) the lattice constant when you put in Pu instead of
Zr? I would expect that Pu needs a lot
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