<p dir="ltr">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.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Feb 25, 2015 3:06 PM, "Oleg Rubel" <<a href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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.<br>
<br>
Oleg<br>
<br>
<br>
> On Feb 25, 2015, at 15:28, delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br>
><br>
> Thank for your reply<br>
> Indeed there is no fit for the EOS2, Murnaghan, but for the Birch-Murnaghan there is a fit.<br>
> What confused me was that for the simplest case; Na, the three equations are well fit.<br>
> ********************************************<br>
><br>
> BaRuO3.outputeos<br>
> Equation of state: EOS2 (PRB52,8064) info 1<br>
> a,b,c,d -25949.930173 3630.427509 -28225.925163 73176.569689<br>
> V0,B(GPa),BP,E0 NaN NaN NaN<br>
> cubic lattice parameter: NaN bohr = NaN Ang<br>
><br>
> Equation of state: Murnaghan info 5<br>
> E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6<br>
> Pressure=B/BP*((V0/V)**BP -1)<br>
> V0,B(GPa),BP,E0 NaN NaN NaN NaN<br>
> cubic lattice parameter: NaN bohr = NaN Ang<br>
> vol energy de(EOS2) de(Murnaghan) Pressure(GPa)<br>
> 390.4272 -25794.173431 -0.000730 NaN NaN<br>
> 368.7368 -25794.118027 0.000434 NaN NaN<br>
> 347.0462 -25794.018815 -0.000096 NaN NaN<br>
> 412.1175 -25794.204604 0.000543 NaN NaN<br>
> 433.8079 -25794.217951 -0.000151 NaN NaN<br>
> Sigma: 0.000458 NaN<br>
><br>
> Equation of state: Birch-Murnaghan info 5<br>
> E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]<br>
> --> eta = (V0/V)**(1/3)<br>
> Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])<br>
> V0,B(GPa),BP,E0 74.4783 -14614.5174 5.9286 -25780.948961<br>
> cubic lattice parameter: 4.2074 bohr = 2.2264 Ang<br>
> vol energy de(Birch-Murnaghan) Pressure(GPa)<br>
> 390.4272 -25794.173431 -0.001167 30.439<br>
> 368.7368 -25794.118027 0.003237 51.446<br>
> 347.0462 -25794.018815 -0.001325 77.903<br>
> 412.1175 -25794.204604 -0.002076 13.683<br>
> 433.8079 -25794.217951 0.001342 0.272<br>
> Sigma: 0.001985<br>
><br>
><br>
><br>
> ________________________________________<br>
> De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>><br>
> Enviado: miércoles, 25 de febrero de 2015 01:56 p. m.<br>
> Para: A Mailing list for WIEN2k users<br>
> Asunto: Re: [Wien] Vol optimization for BaRuO3<br>
><br>
> It might be useful to provide more information from "Optimize volume, c/a-ratio, …”<br>
> Just include the whole page (list of scf files read, EOS fitting tables).<br>
><br>
> Oleg<br>
><br>
>> On Feb 25, 2015, at 14:22, delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br>
>><br>
>> Dear Wien comunity,<br>
>><br>
>> I calculated BaRuO3<br>
>> Cubic P (SG 221)<br>
>> a=b=c=4A<br>
>> Ba .5,.5,.5<br>
>> Ru 0,0,0<br>
>> O .5,0,0<br>
>> I do an optimization with low quality RxK=7 Kpoints=100<br>
>> Vol; 0,-5,-10,-15,-20<br>
>> I try to plot Energy-Vol and I get a flat line above 0 with NaN,NaN...<br>
>> I do the same witn Na and I get a nice plot.<br>
>> I have the Wien2k 14.2 compiled with intel/Compiler/11.1/072/<br>
>> BaRuO3 is a simple system which should not give problems!! but it is giving me lots.<br>
>><br>
>> Thanks<br>
>><br>
>> Pablo de la Mora<br>
>> <Na-En-Vol.pdf><BaRuO3-En-Vol.pdf>_______________________________________________<br>
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</blockquote></div>