Calculated activation energy seems to be wrong.

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jhk
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Joined: Thu May 30, 2013 2:33 am

Calculated activation energy seems to be wrong.

Post by jhk »

dear professor.

I used Cl-NEB calculation for H2O dissociation on Pt(111).

Then forces were well converge. (At first, IBRION = 3 and POTIM = 0.01 and then IBRION = 1, POTIM = 0.1)

Calculated activation barrier which is estimated by cl-NEB is about 1.39 eV.

But the activation barrier of other references is about 0.75~0.80 eV.

My calculation results is attached.

I confirm ask you which part is wrong.

Thank you for your kindness.
Attachments
NEB.tar
H2O_dissociation_on_Pt
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