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.
smte.fdf
Description: 3446225505-smte.fdf
