On 06/30/2011 01:17 PM, Sanjeev Gupta wrote: > Hello Adetunji Bamidele Ibrahim, > for second question, this is very easy. > First of all you need to calculate total energy for different volume or > lattice constant in one phase (if you are looking phase transition from > one structure to another one), also corresponding pressure then use > enthalpy equation, and plot.
This should be a series of single point energy calculation or geometry optimization without variable cell w.r.t a series of strain of you system with a specific step. You use the former when there no internal degrees of freedom in the supercell. Otherwise, you should do a non-variable cell geometry optimization to obtain the total energy for each strain step. > > These things, you can find anywhere in DFT papers. Also use google for > best support. -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
