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
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b_lack
finding force
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
"FORCES acting on ions" or "TOTAL-FORCE"
from OUTCAR file, and you'll have the force for every atoms and in every directions
Last edited by b_lack on Fri Mar 16, 2012 3:31 am, edited 1 time in total.
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Leny
finding force
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 ??
I found it thank you, but do you know why forces on Y axis are 0.000 for all the ions ??
Last edited by Leny on Fri Mar 16, 2012 4:03 am, edited 1 time in total.
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b_lack
finding force
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?
Did you relax the Pt surface first? before you add the hydrogen to them?
Last edited by b_lack on Fri Mar 16, 2012 5:29 am, edited 1 time in total.