Geometry optimization
Posted: Wed Jan 17, 2007 6:45 am
Hi,
VASP does geometry optimization at zero temperature.
However, experimental measurements may be performed at more higher temperatures.
Is it possible to combine geometry optimization and molecular dynamics
to obtain lattice constants and atomic positions at, for example, T=300K ?
And if yes, how?
VASP does geometry optimization at zero temperature.
However, experimental measurements may be performed at more higher temperatures.
Is it possible to combine geometry optimization and molecular dynamics
to obtain lattice constants and atomic positions at, for example, T=300K ?
And if yes, how?