On 11/06/2013 01:29 PM, Suresh A wrote: > i) which method is correct whether doing doing vc-relax alone or > collect all volume and total energy from vc-relax output and fitting > this with B-M equation ? > > ii) How to choose internal parameter u for TiO2 rutile.? > i have included the input file.
You should use final lattice parameters of vc-relax alone calculation for a specified pressure. If atomic positions are also relaxed within some force criteria (usually it does) then internal parameters can be calculated using final cell vectors and atomic positions in the cell. Sava? A?DUK Research Assistant Karabuk University Physics Department
