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Questions tagged [nudged-elastic-band]

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5 votes
2 answers
70 views

SCF not converging during NEB calculation

During an NEB calculation, the first cycle worked just fine, but my second image would not converge during the second cycle. The total energy and the estimated scf accuracy were converging normally, ...
César Catizane's user avatar
5 votes
0 answers
47 views

Error in NEB calculation

I am getting an error when trying to perform an NEB calculation: Error in routine card_atomic_positions (2): two occurrences I tested a simple calculation before ...
César Catizane's user avatar
3 votes
0 answers
94 views

How to model the final state for NEB calculations in ASE

I want to find the transition state properties (activation energy, reaction rate and few thermodynamic properties). I found out that NEB can do the transition state search. I have already created the ...
sachin hegde's user avatar
4 votes
1 answer
105 views

How to get displacements along VASP NEB trajectory?

I am performing an NEB calculation with VASP and VTST. I would like to visualize the atoms along the path and to calculate their displacements. When I have a single relaxation's XDATCAR, I can unwrap ...
kpoint's user avatar
  • 159
3 votes
1 answer
94 views

Cubic spline interpolation through a series of images

Cubic spline interpolation is used in a lot of methods like Nudged Elastic Band (NEB), or String or Growing String Method (GSM) either to reparameterize the path, or to estimate the position of the ...
S R Maiti's user avatar
  • 7,011
4 votes
0 answers
91 views

Is it possible to generate atom-mapped xyz files from reaction SMILES for NEB?

There are SMILES that represent reactions happening (e.g. C=C.O>>CCO representing water addition to ethylene). And I know that there are atom-mapping ...
S R Maiti's user avatar
  • 7,011
3 votes
1 answer
129 views

NEB calculations in VASP

In NEB calculations, I am getting much higher energy values. ...
Poonam Sharma's user avatar
2 votes
0 answers
62 views

Simulate liquid solvent mobility through a gel polymer electrolyte

I would like to simulate a liquid solvent (such as TEGDME) embedded into a polymeric cage (such as PEGDM). What is the most meaningful approach to estimate transport properties in such a system? Three ...
Marco Di Gennaro's user avatar