[CPMD-list] Line minimization?

Audrius Alkauskas audrius.alkauskas at unibas.ch
Mon Jul 5 15:24:31 CEST 2004


Hello

There is something I don't get about geometry optimization.
In conjugate-gradients - does CPMD perform line minimization after
calculating new search direction or just does a step in that direction, proportional to the
new gradient? Also, in quasi-newton methods?
I have sometimes troubles in geometry optimization, and I have to switch
from one method to another depending on the stage, 
but I could not find an answer to my question in the CPMD manual.

Audrius





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