Add a couple of points on the right side (larger volume). With this it will
be easier for the fitting program to determine the minimum and the proper
curvature.
A non-linear fit is not always converging. It depends on the starting values
and on the details of the input points.
Am 26.02.2015 um
What I want to stress is that there is something wrong with the WIEN2k code
since the two systems that I am using as test; BaRuO3 and Na, should be the
same for the plotting program, as long as the two of them converged.
What I find is that I have a set of nice E(V) points and I cannot adjust th
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de delamora
Enviado: miércoles, 25 de febrero de 2015 05:55 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Vol optimization for BaRuO3
Dear Wien comunity,
I did a very rough calculation fo
Dear Wien comunity,
I did a very rough calculation for two systems
Na
BaRuO3
I did them in the lowest of quality
Now, when I tried to plot the energy .vs. volume I got that the fit was only
done for the Birch-Murnagham formula for the BaRuO3, while for the Na system I
got a nice fit for all
The "fit" is for a lattice parameter of 2.2Ang, about 4 au, not 4Ang. I
suspect you have confused the units and may also have bad RMTs.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.num
It looks like the Etot vs Vol is a parabola upside down. The Bulk modules is
negative. It indicates that there are more serious issues with the calculation
than just plotting.
Oleg
> On Feb 25, 2015, at 15:28, delamora wrote:
>
> Thank for your reply
> Indeed there is no fit for the EOS2, Mu
Thank for your reply
Indeed there is no fit for the EOS2, Murnaghan, but for the Birch-Murnaghan
there is a fit.
What confused me was that for the simplest case; Na, the three equations are
well fit.
BaRuO3.outputeos
Equation of state: EOS2 (PRB52,80
It might be useful to provide more information from "Optimize volume,
c/a-ratio, …”
Just include the whole page (list of scf files read, EOS fitting tables).
Oleg
> On Feb 25, 2015, at 14:22, delamora wrote:
>
> Dear Wien comunity,
>
> I calculated BaRuO3
> Cubic P (SG 221)
> a=b=c=4A
> Ba .5
Dear Wien comunity,
I calculated BaRuO3
Cubic P (SG 221)
a=b=c=4A
Ba .5,.5,.5
Ru 0,0,0
O .5,0,0
I do an optimization with low quality RxK=7 Kpoints=100
Vol; 0,-5,-10,-15,-20
I try to plot Energy-Vol and I get a flat line above 0 with NaN,NaN...
I do the same witn Na and I get a nice plot
There we go, it works! Thanks a lot for your help. Meanwhile I've done the
calculations with the transposed Local Rotation Matrix on a few different
systems, and everything seems to work just fine so far.
The tensor orientations derived from supercell calculations make sense and
coincide with the
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