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
