[CPMD-list] How to do unit cell optimization?

[mkosmows]

Howard:

Do you mean that I can either optimize the cell with no constraints or use the 
ISOTROPIC CELL keyword to constrain everything relative to each other but that 
I cannot, for instance, constrain a system to remain orthorhombic but to allow 
x, y, and z to optimize independant of each other?  Also, is it possible to 
preserve internal symmetry while optimizing the unit cell?

Thank you again,

Mark Kosmowski

Chemistry Department
Syracuse University
mkosmows at syr.edu