If your simulations are running well, use your data to answer the following questions:
- What's the energy of your initial and final state?
- What's the reaction energy change?
- Will this step be spontaneous?
- What's the energy of the transition state?
- What's the energy barrier?
- If reactions are defined as kinetically forbiden when the barrier is over 0.8 eV for room temperature, meaning that reaction is so slow, there is effectly no reaction. Is Au(111) slab a good catalyst for this reaction?
Questions if your step 2 goes well:
- What's the energy of your initial and final state?
- What's the reaction energy change?
- Will this step be spontaneous?
- What's the energy of the transition state?
- What's the energy barrier?
- If reactions are defined as kinetically forbiden when the barrier is over 0.8 eV for room temperature, meaning that reaction is so slow, there is effectly no reaction. Is Au(111) slab a good catalyst for this reaction?
Questions if your step 1 goes well:
- Look at your mep.eps and movie generated by nebresults.pl. Do what you have resemble any entry in the mep gallery ?
- If you believe your case is new, then you may have a spectacular failure we are interested in logging. See the next session for suggestions. Otherwise, follow the recommendations in the gallery and see if you can resolve your problem.
- Are you seeing error messages that has been logged in the error message library ? If yes, try the recommended fix and see if it helps. Otherwise, refer to the spectacular failure session.
Things to do if you believe your job is failing spectacularly
- Any new failure type and error is interesting and can be useful to the future generation. Please try to describe the problem you are having, then speculate the reason and propose a fix. Write these in an email and send it to Ray, together with the path to your job. Ray will add your entry to the galleries if your experience can be helpful to new students.