de Peter Blaha
Enviado: viernes, 27 de febrero de 2015 09:58 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Vol optimization for BaRuO3, propose to change eosfit
Thank you very much for your improvements.
I agree that better starting values will help the fit and thus take your
Thank you very much for your improvements.
I agree that better starting values will help the fit and thus take your
suggestions for Murnaghan and Birch-Murnaghan.
However, for EOS2, the values of "x" have nothing to do with E0, V0, B,
BP and thus using your starting values may be good in one
On 02/27/2015 10:56 AM, Lyudmila Dobysheva wrote:
On 26.02.2015 00:28, delamora wrote:
Indeed there is no fit for the EOS2, Murnaghan, but for the
Birch-Murnaghan there is a fit.
V0,B(GPa),BP,E0NaNNaNNaN
Equation of state: Murnaghaninfo
On Fri, Feb 27, 2015 at 01:56:56PM +0400, Lyudmila Dobysheva wrote:
> On 26.02.2015 00:28, delamora wrote:
> The fit for the Birch-Murnaghan is also not good: gives bad V0, though
> on the plot it is clearly seen by eye.
> I have tried a fit of Murnaghan through simply gnuplot, and it gave
> ra
On 26.02.2015 00:28, delamora wrote:
Indeed there is no fit for the EOS2, Murnaghan, but for the Birch-Murnaghan
there is a fit.
V0,B(GPa),BP,E0NaNNaNNaN
Equation of state: Murnaghaninfo 5
E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B
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