Not necessarily. Set MD.TargetPressure to the desired value (0.01 GPa, f.e.).
Marcos On Thu, May 19, 2011 at 2:52 PM, akshu hans <[email protected]> wrote: > Dear users > when i try to relax the technetium unit cell using MD.VariableCell T, the > forces on atoms relax to less the 0.04ev and stress tensor is close to zero > but pressure is too large (100Kbar) and hence correct lattice parameter is > not obtained. Where could the problem be...in pseudopotential??? > Mesh Cutoff is 300Ry > Kgrid cutoff is 9 Ang >
