Hi Andrii,
I also have been playing around with the same issue on NEB. Here is the
thread where I asked a similar question, perhaps it will help you:
https://www.mail-archive.com/[email protected]/msg36422.html
In my case I decided to average the cell parameters of the starting and
final images and use that as my foundation to conduct neb. Since I was
most interested in exploring the mechanism of photoisomerization which
was concentrated around a particular set of atoms I don't believe it has
posed a problem. So I guess my point is that the best course of action
will simply depend on what you are intending to illustrate via neb.
At least that's my two cents, perhaps someone else has a better idea!
Apoorv
Cavendish Laboratory, University of Cambridge
On 2020-10-17 15:40, Andrii Shyichuk wrote:
Dear Users,
I have two structures (A and B), on which I want to do a NEB
calculation, using them as the initial and the final images.
The problem is: they differ in their cell size by about 1%.
My options:
1. Do NEB with lattice vectors from structure A, then another NEB with
vectors from structure B, and then another one with the average
vectors. That, obviously, would be an approximation, and I will see
how bad it is from the results.
2. Do manual frozen "NEB", where I simply interpolate structure A into
structure B in N steps and just do SCFs. Not a NEB per se, but that's
something.
3. Interpolate A cell vectors into B cell vectors in N steps, and do
atomic position relaxations at each set of vectors. Not sure if the
moving atoms will move the way I expect them to move.
4. Get the reaction path from option 1, and then do vc-relax at each
step, freezing the moving atoms at the path. However, constraints in
PW do not work with vc-relax, as I can see from the manual. Thus, what
I can do is option 3 with constraints.
So, what would you do? What do people usually do in situations like
this?
Thank you in advance.
Best regards.
Andrii Shyichuk
Faculty of Chemistry, University of Wrocław, Poland.
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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