Hello,
I am running NEB calculations with a Y2Ti2O7 + He interstitial system. I am looking to find the migration energy of a helium interstitial from one interstitial site to another. The calculation runs and reaches convergence, but when I look at the CONTCAR file upon completion, the He atom is no longer present. Any ideas why this would happen?
Thank you.
Lost atom in NEB calculation
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thomasd
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Lost atom in NEB calculation
Last edited by thomasd on Tue Oct 22, 2013 7:17 pm, edited 1 time in total.
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support_vasp
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Re: Lost atom in NEB calculation
Hi,
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