Hi For bulk modulus, energy Vs lattice const., is always welcome. Otherway, there are lot of discussions on PWSCF forum, as one of by Prof. Eduardo Menendez.
http://exciting.wdfiles.com/local--files/lithium-energy-vs-strain-calculations/elastic-paper.pdf and http://exciting-code.org/elastic download it take espresso i/o files. enjoy the day! bests sanjeev On Thu, Mar 6, 2014 at 9:32 AM, vicky singh <kirtinandan07 at gmail.com> wrote: > Dear QE users > I am calculating the bulk modulus using the ev.x executable. The bulk > modulus obtained is extremely sensitive to the number of data i use in the > lattice parameter vs energy table. if i use three values a-x, a, a+x, where > a is the equilibrium lattice parameter and x is 0.01 or 0.02 bohr the value > of bulk modulus is very high as compared to i use 5 or 10 data. Bulk > modulus is the double derivative if energy w.r.t. equilibrium lattice > parameter. > What should be the best method to obtain the bulk modulus of the > system. Also if you can provide any tutorial or help to calculate other > elastic constant it will be extremely helpful. > > Vicky Singh > RA, Bangalore > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, ------------------------------------ Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA ------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140306/78e2b5c1/attachment.html
