Hi,
I am calculating surface energy for gold surface (Au520), I have gernerated a slab of 14 layers,now want to perform optimization for the topmost half layers by keeping rest of them constant so they act like bulk, but dont know how to do?
Thanks!
best,
Ali
Hi,
I am calculating surface energy for gold surface (Au520), I have
gernerated a slab of 14 layers,now want to perform optimization for the
topmost half layers by keeping rest of them constant so they act like bulk,
but dont know how to do?
4 comments:
- it is bad wording to talk about "constant" atoms. it would be better to
talk about "immobilized" atoms or "frozen coordinates".
- if you don't know how to do something, you should first spend some time
researching this. the question you are asking is one of the most frequently
asked question on this mailing list and it has been answered many, many
times. the next time, you before you ask a question like this, please have
the courtesy to search the manual and the mailing list archives.
- have a look at fix setforce
- having 7 immobile layers seems excessive. what kind of gold potential are
you using? have you checked what effective cutoff it has? you may be
wasting computer time.
axel.