UT theoretical chemistry code forum

Hello,

Is it possible to do 2 neb paths in one run itself? Or if i want to break a path into two parts, is it possible? (for eg: site 1 to site 3 is broken up as first half being site 1 to site 2 and second half being site 2 to site 3)

Thank you.

Dear Prof. Henkelman, I get an error while using the nebmovie.pl script. I looked at the solution mentioned in the other post but i still get the same error: Illegal division by zero at /home/anandak4/bin/pos2con.pl line 160. Illegal division by zero at /home/anandak4/bin/Vasp.pm line 168. Could you ...

Thanks for your reply.

If you meant just going to bin/nebmovie.pl and manually changing the value from 0 to 1, yes i tried that. But im still getting the same error as before.

Could you let me know how did you do it?

I tried the same (turned back on) but get an error: Illegal division by zero at /home/anandak4/bin/pos2con.pl line 160.
Illegal division by zero at /home/anandak4/bin/Vasp.pm line 168.

Thank you.

Dear Prof. Henkelman,

Surprisingly i also have an issue with making the movie. When i used nebmovie.pl, i got files such as p0.xyz, p1.xyz and p2.xyz instead of the earlier movie.xyz file. Could you please help with this?

Thank you

Dear Prof. Henkelman, i had a followup question. I tried using the nebmake.py script but am running into the following error: File "/home/anandak4/bin/nebmake.py", line 3, in <module> from aselite import read_vasp, write_vasp, NEB ImportError: cannot import name NEB. I already installed ase.

Thank you Prof. Henkelman

Thank you for your reply.

Do i use the nebmake.py in the same way as the nebmake.pl script? i.e have the initial images generated using nebmake.py and then run the calculation as i would a normal vasp calulation? Also how different is IDPP from linear interpolation?

Sorry for the inconvenience, i had only sent the input files. Here is main directory. Thank you.

Dear Prof. Henkelman,

thank you for your quick reply. Here is the file for the calculation. It is to study the migration of vacancy from one site to another.

Hello,

One of my NEB calculations is stuck at and not running beyond 16 electronic steps within the first ionic cycle itself. It is at this state for the past 60 minutes. What can possibly be wrong?

Got it, thanks very much for your reply

Sorry if its a simple question but I just want to understand better. I am not able to get the difference between vacancy formation energy and the structure with 1 vacancy defect. Do you mean that the vacancy formation energy = (energy of perfect structure - energy of defected structure) ? And that i ...

Thank you for your reply. Yes i meant that removing 1 atom from the structure, the formation energy of the structure is still negative.
But I am not able to understand how then the migration barrier is extremely high.

Dear Prof. Henkelman, I just had a general conceptual question wrt vacancy migration in a structure. The vacancy formation energies are negative and favourable, however the energy barrier for vacancy migration between the two sites is extremely high (~ 7 eV). I am not sure if this would make sense ...