Dear Prof. Graeme,
Thanks a lot for your answer to the question.
With regards,
Farid
Search found 2 matches
- Tue Dec 23, 2014 8:47 pm
- Forum: VTSTTools
- Topic: reason of symmetry breaking in NEB calculation
- Replies: 2
- Views: 8763
- Sat Dec 20, 2014 8:12 pm
- Forum: VTSTTools
- Topic: reason of symmetry breaking in NEB calculation
- Replies: 2
- Views: 8763
reason of symmetry breaking in NEB calculation
Dear fellows,
I am calculating dissociation of CO on Fe promoted Ru surface. I have 66 atoms in this system. Out of which two are of Fe. I am carrying out spinpolarized calculations. The calculations are carried out on above and below the slab of FeRu system to cancel any dipole induced in the ...
I am calculating dissociation of CO on Fe promoted Ru surface. I have 66 atoms in this system. Out of which two are of Fe. I am carrying out spinpolarized calculations. The calculations are carried out on above and below the slab of FeRu system to cancel any dipole induced in the ...