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Hi, I'm doing CI-NEB calculations to find the transition state (TS) of ethylene oxide hydrolysis. The initial state and the final state are optimized. When NEB calculation is performed at the insertion point, there is no problem with NEB calculation and the structure of the transition state. However, in DIM calculation, DIMCAR always runs well at the beginning (negative value), but errors occur during calculation (positive value), and the structure of the transition state changes. I have attached my input file and DIMCAR file

Hi Mingxia,

Thank you for your question. I'm afraid the CI-NEB and DIMCAR are part of VTST (https://theory.cm.utexas.edu/vtsttools/), which is not developed by us, so we cannot offer assistance there. They are the people to ask about any issue with VTST. I take it that the POSCAR file you have uploaded is the mid-point of the NEB. The transition state structure can change, and should change, when using the dimer method as it is relaxation along the imaginary mode. I take it that the change is quite a lot. If you upload the CONTCAR and OUTCAR files though I can take a look to see. What method are you using?

Best wishes,

Chris