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finding force

Posted: Fri Mar 16, 2012 2:46 am
by Leny
Hello,
I am a new user of Vasp, and making DFT calculation for PES and the adsorption of Hydrogen on Pt, I am attaching Hydrogen on the surface of Pt with fixed X and Y axises, what I want to know is where to find the force of H atom of X axis??
I appreciate any help.

finding force

Posted: Fri Mar 16, 2012 3:31 am
by b_lack
you just have to search
"FORCES acting on ions" or "TOTAL-FORCE"
from OUTCAR file, and you'll have the force for every atoms and in every directions

finding force

Posted: Fri Mar 16, 2012 4:03 am
by Leny
Forces acting on ions,
I found it thank you, but do you know why forces on Y axis are 0.000 for all the ions ??

finding force

Posted: Fri Mar 16, 2012 5:29 am
by b_lack
Hmm, i not sure, but my calculation is not zero (different crystal)
Did you relax the Pt surface first? before you add the hydrogen to them?