[Wien] regarding elastic constants -cubic

[delamora]

What is the correct value for an optimization, one is experimental, the other is a calculation, both have problems;

Experimental: impurities, defects

Theory: it has approximations

So which is the correct value? Will this difference influence the result?

In the present case the bulk modulus will be very similar if you calculate it for P=0 and P=-.5GPa

The difference in 'a' parameter is 0.23%!

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Murugan Sundareswari <sundare65wien at gmail.com>
Enviado: viernes, 25 de julio de 2014 11:31 p.m.
Para: pblaha at theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] regarding elastic constants -cubic

Dear Professor Blaha,

Please Clarify the following Doubts

1. we are working with Rh3V

a(expt).= 7.17391 a.u.
a(cal.) = 7.1902 a.u. by Birch-Murunaghan EOS.
while proceeding with elast calculations for the above mentioned compd at ambient condition,
we are getting the Bulk modulus value as B=259.922 GPa  at pressure is
  - 0.497GPa. We are bothered about the pressure value...what is your suggestion/comment..whether we can proceed with the same B value for our calculation...


Thanking You,

With Sincere Regards,
sundare



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