Calculated activation energy seems to be wrong.
Posted: Sun Jun 02, 2013 7:01 am
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.
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.