It does not matter with step you use to plot this ExV surface, the result must be the same if you are using the same basis set and so on ... by the way, 4% isent so bad result for a first guess basis, and your Bulk modulus is absolutelly ok ... another think is, try to compare your results with another DFT results instead to experimental values only, some times DFT dosent agree so well with the experiments...
On Sat, May 3, 2008 at 12:39 PM, Nidhi Sharma <[EMAIL PROTECTED]> wrote: > Hi to all, > > I am trying to compute the energy for different lattice constant to get > the E vs V graph (in B1 phase of Smte using LDA). For this I have selected > the range from 5.5 to 7.5 Ang in steps of 0.05. After Murnaghan fit > optimize lattice consatnt comes out to be 6.87 Ang (Expt =6.594 Ang) and > bulk modulus 38.3 GPa. (Expt = 40 GPa). I have also changed the different > step size and the range but every time the optimized lattice constant is > overestimated. > Is it worth using this data for calculation ? Is it possible that some > times lattice constant overestimates the experimental value ? If not then > please guide us where I am wrong ? > > Regards, > Nidhi > > ------------------------------ > Best Jokes, Best Friends, Best Food. Get all this and more on Best of > Yahoo! > Groups.<http://in.rd.yahoo.com/tagline_groups_11/*http://in.promos.yahoo.com/groups/bestofyahoo/> >
