CELL_OPT with constraint

S Ling lingsa... at gmail.com
Thu Jul 31 11:48:48 UTC 2014


I am trying to do a CELL_OPT for a monoclinic cell, and I understand that 
with cp2k, I can keep angles between lattice vectors and symmetry of cell 
during CELL_OPT. Can you tell me if it is possible to apply the following 
types of constraints during a CELL_OPT? 

(1) fix lattice parameters and only relax angles between lattice vectors
(2) allow lattice parameters to expand or shrink isotropically

I guess the second type of constraint might be achieved with CELL_OPT 
coupled with MD, but is it possible to do that with DIRECT_CELL_OPT?

Going a little bit further, it is possible to let the user to choose which 
stress components that he/she would like to relax during a CELL_OPT?

Many thanks!


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