supercell optimization using stress (only the 1 direction)????
Posted: Tue Oct 31, 2006 7:19 pm
Dear VASP developers
I need to optimize the volume of a supercell using stress, however, I would like to optimize only 1 direction. For example, I have a teragonal cell and I need to optimize only the "C" parameter, while "A = B" will be fixed at a particular value.
Is there some speacial FLAG do such type of stress calculation using VASP???
In the last case, I need to do by hand, i.e., 3 or 4 points and optimize the internal degrees by forces, however, I would like to avoid that, if possible.
Any comments are welcome
Thansk
Juarez L. F. Da Silva
I need to optimize the volume of a supercell using stress, however, I would like to optimize only 1 direction. For example, I have a teragonal cell and I need to optimize only the "C" parameter, while "A = B" will be fixed at a particular value.
Is there some speacial FLAG do such type of stress calculation using VASP???
In the last case, I need to do by hand, i.e., 3 or 4 points and optimize the internal degrees by forces, however, I would like to avoid that, if possible.
Any comments are welcome
Thansk
Juarez L. F. Da Silva