Thanks Dr. Sanjeev for the useful link
On Thu, Mar 6, 2014 at 10:28 AM, Sanjeev Gupta <physics.skgupta at gmail.com>wrote: > 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 > ------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140308/2bea2011/attachment.html
