Lost atom in NEB calculation
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Lost atom in NEB calculation
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.
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.
Last edited by thomasd on Tue Oct 22, 2013 7:17 pm, edited 1 time in total.
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Re: Lost atom in NEB calculation
Hi,
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