NEB calculation for crystal

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nat zip

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Dec 4, 2022, 11:35:10 AM12/4/22
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Hello all,

I am trying to perform a neb calculation on a 2 2 1 supercell of Al2K2O7Sb2 to determine the mep of a potassium ion jump. However, when I run the input, the calculation terminates after the initial replicas are created. I tried to freeze the coordinates of all atoms except for the potassium 2 (atom 6) of interest, but it looks it only worked for the first five. Any help would be greatly appreciated. 
2010514_neb.inp
2010514_neb.out
2010514_opt_f.xyz
2010514_opt_i.xyz
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