Dear, Dexi! You can vary residual strain by MD.MaxStressTol. Use CG, relax with MD.VariableCell False first, then input coordinates obtained to a new file with MD.VariableCell True. Note you may need to shift some atoms manually before geometry optimization: if all atoms are in 2D plane, then all of them will remain in plane after geom. optim. because z forces are zero, so you need to shift any atom to unlock z forces and avoid such a false state.
2014-07-20 4:01 GMT+04:00 邵德喜 <dxshao...@gmail.com>: > Dear everyone: > I really want to know how to get a structure wuthout strain.For example > ,Let's consider graphene ,I get the structure from materials studio,and use > it as initial one for siesta structual relaxation. > If in the relaxation set some options as follows: > MD.TypeOfRun CG/Verlet > MD.VariableCell True > ... > At the same time ,I replace " kgrid Monkhorst Pack" option with k-grid > cutoff. > When the relaxation is done,I want to ask if the final structure after > relaxation is > one structure without strain? > In general ,how to get a structure without strain is what I care. > Thanks in advance. > Dexi Shao > -- Best wishes, Maxim Arsent'ev, D.Sc.(Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
