Search found 39 matches

by anirudhnk
Tue Oct 03, 2023 12:07 am
Forum: VTSTTools
Topic: Combining two neb paths into one
Replies: 1
Views: 67958

Combining two neb paths into one

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.
by anirudhnk
Mon Jul 31, 2023 5:44 pm
Forum: VTSTTools
Topic: Error with nebmovie.pl script
Replies: 1
Views: 68176

Error with nebmovie.pl script

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 ...
by anirudhnk
Wed Jul 26, 2023 9:34 pm
Forum: VTSTTools
Topic: Movies in .xyz format
Replies: 9
Views: 176333

Re: Movies in .xyz format

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.
by anirudhnk
Sun Jul 16, 2023 11:55 pm
Forum: VTSTTools
Topic: Movies in .xyz format
Replies: 9
Views: 176333

Re: Movies in .xyz format

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.
by anirudhnk
Mon Jun 26, 2023 7:32 pm
Forum: VTSTTools
Topic: Movies in .xyz format
Replies: 9
Views: 176333

Re: Movies in .xyz format

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
by anirudhnk
Wed Jun 07, 2023 12:59 am
Forum: VTSTTools
Topic: Stuck NEB calculation
Replies: 10
Views: 167709

Re: Stuck NEB calculation

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.
by anirudhnk
Tue Jun 06, 2023 9:45 pm
Forum: VTSTTools
Topic: Stuck NEB calculation
Replies: 10
Views: 167709

Re: Stuck NEB calculation

Thank you Prof. Henkelman
by anirudhnk
Tue Jun 06, 2023 6:43 pm
Forum: VTSTTools
Topic: Stuck NEB calculation
Replies: 10
Views: 167709

Re: Stuck NEB calculation

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?
by anirudhnk
Sun Jun 04, 2023 5:46 am
Forum: VTSTTools
Topic: Stuck NEB calculation
Replies: 10
Views: 167709

Re: Stuck NEB calculation

Sorry for the inconvenience, i had only sent the input files. Here is main directory. Thank you.
by anirudhnk
Sun Jun 04, 2023 12:45 am
Forum: VTSTTools
Topic: Stuck NEB calculation
Replies: 10
Views: 167709

Re: Stuck NEB calculation

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.
by anirudhnk
Sun Jun 04, 2023 12:08 am
Forum: VTSTTools
Topic: Stuck NEB calculation
Replies: 10
Views: 167709

Stuck NEB calculation

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?
by anirudhnk
Fri May 26, 2023 7:01 pm
Forum: VTSTTools
Topic: Vacancy migration
Replies: 6
Views: 113773

Re: Vacancy migration

Got it, thanks very much for your reply
by anirudhnk
Thu May 25, 2023 11:06 pm
Forum: VTSTTools
Topic: Vacancy migration
Replies: 6
Views: 113773

Re: Vacancy migration

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 ...
by anirudhnk
Thu May 25, 2023 10:35 pm
Forum: VTSTTools
Topic: Vacancy migration
Replies: 6
Views: 113773

Re: Vacancy migration

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.
by anirudhnk
Wed May 24, 2023 7:58 pm
Forum: VTSTTools
Topic: Vacancy migration
Replies: 6
Views: 113773

Vacancy migration

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 ...