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 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 ?
Yes, definitively is possible!
If I were you I would check with another basis set (smaller eshift,
different split norm) and with a GGA functional.
Regards,
Eduardo
If not then please guide us where I am wrong ?
Regards,
Nidhi
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