When calculating the Elastic constant, should the atom positions relax or not?
Posted: Tue Aug 05, 2008 4:54 pm
I am calculating the Elastic constant using the following method:
1, change the cell vectors,
2, let atom positions relax
by a vasp relaxation (setting ISIF=2).
3, do a static calculation.
Is it right? I need your help.
Thank you so much!
1, change the cell vectors,
2, let atom positions relax
by a vasp relaxation (setting ISIF=2).
3, do a static calculation.
Is it right? I need your help.
Thank you so much!