I am doing ssNEB calculation on Na system. When I am taking standard pseudopotential of Na (PBE_Na) then my simulation results are coming reasonable. Graph between number of images and energies are reasonable but when I am taking PBE_Na_pv pseudopotential then results are coming opposite.
Why this is so ?
I have attached all simulation files here.
Shilendra
Dear Shilendra,
In general a negative energy during NEB run means that you have found a more stable structure. By relaxing image 4 in your second figure you would find the ground state of that structure.
On the other hand, in four first plot the barrier is very low (~10 meV), meaning that there is essentially no barrier.
I can, however, not imagine that these huge differences are due to the pseudopotential. Are you sure the NEB runs have converged?
Best, Holger
Thank You Dear Dr. Holger Euchner for your suggestions.
I gave convergence criteria as EDIFF=10-06 and EDIFFG=-0.002 and job stopped after the message reached required accuracy stopping structural energy minimization.
Is there any other convergence criteria for ssNEB calculations ?
Shilendra
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