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-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Murugan Sundareswari <sundare65w...@gmail.com> Enviado: viernes, 25 de julio de 2014 11:31 p.m. Para: pbl...@theochem.tuwien.ac.at; wien@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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