Surprisingly, even with constraints separated with space rather than tab it still does not work, there is no constraints applied. I will try some suggestions posted by others, e.g. Z matrix or constraining in certain directions.
Incidentally, does anybody have windows executable of the latest release candidate version? thanks Jonas --- On Tue, 4/27/10, Jonas Baltrusaitis <[email protected]> wrote: From: Jonas Baltrusaitis <[email protected]> Subject: constraints do not constrain To: [email protected] Date: Tuesday, April 27, 2010, 6:59 AM Dear all, after trying several times I have to conclude that geometry constraints in Siesta do not work. In the attached output (and several others) I tried to constraint bulk SiO2 in atomic position while relaxing only OH groups. To my surprise, all of the atoms moved, though inner, constrained atoms, somewhat less. Still, I was thinking that constrained atom position should not change at all. Does constraint work differently in Siesta and it allows those atom to relax? Jonas
