On 03/05/2008, at 12:39, Nidhi Sharma 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
I would say that for LDA overestimation of lattice constant is not OK.
(Although I cannot guarantee that this is the case for SmTe)
Normally, LDA lattice constant should be 1% smaller than expt, while in
GGA up to 2% overestimation is OK.
Otherwise, try other set of parameters.
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
3 matches
Mail list logo
