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
- [SIESTA-L] variable cell akshu hans
- Re: [SIESTA-L] variable cell Marcos VerĂssimo Alves
