[Wien] Vol optimization for BaRuO3

[Laurence Marks]

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.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Feb 25, 2015 3:06 PM, "Oleg Rubel" <orubel at lakeheadu.ca> wrote:

> 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 <delamora at unam.mx> wrote:
> >
> > 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 (PRB52,8064)        info           1
> > a,b,c,d    -25949.930173      3630.427509    -28225.925163
>  73176.569689
> > V0,B(GPa),BP,E0            NaN            NaN            NaN
> > cubic lattice parameter:       NaN bohr =        NaN Ang
> >
> > Equation of state: Murnaghan                info           5
> > E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
> > Pressure=B/BP*((V0/V)**BP -1)
> > V0,B(GPa),BP,E0            NaN            NaN            NaN
>    NaN
> > cubic lattice parameter:       NaN bohr =        NaN Ang
> >         vol       energy         de(EOS2)      de(Murnaghan)
> Pressure(GPa)
> >     390.4272   -25794.173431    -0.000730          NaN            NaN
> >     368.7368   -25794.118027     0.000434          NaN            NaN
> >     347.0462   -25794.018815    -0.000096          NaN            NaN
> >     412.1175   -25794.204604     0.000543          NaN            NaN
> >     433.8079   -25794.217951    -0.000151          NaN            NaN
> >                  Sigma:          0.000458          NaN
> >
> > Equation of state: Birch-Murnaghan                info           5
> > E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP +
> (eta**2-1)**2*(6-4*eta**2)]
> >         --> eta = (V0/V)**(1/3)
> > Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
> > V0,B(GPa),BP,E0        74.4783    -14614.5174         5.9286
>  -25780.948961
> > cubic lattice parameter:    4.2074 bohr =     2.2264 Ang
> >         vol       energy         de(Birch-Murnaghan)  Pressure(GPa)
> >     390.4272   -25794.173431    -0.001167               30.439
> >     368.7368   -25794.118027     0.003237               51.446
> >     347.0462   -25794.018815    -0.001325               77.903
> >     412.1175   -25794.204604    -0.002076               13.683
> >     433.8079   -25794.217951     0.001342                0.272
> >                  Sigma:          0.001985
> >
> >
> >
> > ________________________________________
> > De: wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Oleg Rubel <
> orubel at lakeheadu.ca>
> > Enviado: miércoles, 25 de febrero de 2015 01:56 p. m.
> > Para: A Mailing list for WIEN2k users
> > Asunto: Re: [Wien] Vol optimization for BaRuO3
> >
> > 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 <delamora at unam.mx> wrote:
> >>
> >> 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.
> >> I have the Wien2k 14.2 compiled with intel/Compiler/11.1/072/
> >> BaRuO3 is a simple system which should not give problems!! but it is
> giving me lots.
> >>
> >>        Thanks
> >>
> >>                Pablo de la Mora
> >>
> <Na-En-Vol.pdf><BaRuO3-En-Vol.pdf>_______________________________________________
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