In data 16 settembre 2009 alle ore 09:55:56, Lu Yunhao <phylyh at nus.edu.sg> ha scritto:
> I set the constrains card in input file to constrain the distance between > two atoms in relaxation, but the it does not work at all. I am not sure > what's wrong. Is there anyone can help me? Thanks! > ... > ion_dynamics = 'bfgs', > CONSTRAINTS Dear Lu Yunhao, unluckily constraints are not implemented with bfgs, they are just ignored. I have an experimental version of the code that enforces them, but has some problems (constraints can break symmetry, causing the code to stop). If you want I can give you the experimental version for you to try, or you can use damped dynamics instead of bfgs. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
