[Wien] what's the difference between the fitting Murnaghan’s equation of state and the minimizing total energy method?

[段鹤]

Dear Wien2k users, 

I determined the lattice constant via WIEN2K code. According to the 
userguide  I calculated the total energy as a function of lattice constant 
by varying the supercell volume isotropically. Then, around the region of 
the total energy minimum, the equilibrium lattice constants were fitting the 
data to Murnaghan’s equation of state. Is it true that the  equilibrium 
lattice constants are obtained by fitting the data to Murnaghan’s equation 
of state instead of  by the minimizing total energy method? If so, is there 
any difference between them? Thanks a lot.
With best regards,
                                                                           
He Duan, PhD
Room 24309, National Laboratory for Infrared Physics
Institute of Technical Physics
Chinese Academy of Sciences
500 Yutian Road
Shanghai, 200083, China
E-mail: duanhe at mail.sitp.ac.cn 

                                                              Nov 12, 2006