Dear Graeme,
Thank you for the feedback!
Search found 6 matches
- Thu Aug 18, 2016 8:32 am
- Forum: Bader
- Topic: Bader calculation not converging for a geometry optimized structure
- Replies: 6
- Views: 20425
- Tue Aug 09, 2016 8:24 am
- Forum: Bader
- Topic: Bader calculation not converging for a geometry optimized structure
- Replies: 6
- Views: 20425
Re: Bader calculation not converging for a geometry optimized structure
Dear Graeme, My apologies for the confusion. I will try to be as specific as possible, while keeping this short. Usually, the electronic convergences during a Bader calculation would terminate well below the number of NELM steps assigned in the INCAR. However, for this particular structure, it would...
- Fri Aug 05, 2016 1:52 am
- Forum: Bader
- Topic: Bader calculation not converging for a geometry optimized structure
- Replies: 6
- Views: 20425
Re: Bader calculation not converging for a geometry optimized structure
Dear Graeme,
Thank you for the quick response.
Please find attached the link for the CHGCAR file.
https://drive.google.com/file/d/0B7ym8d ... sp=sharing
Thank you in advance.
Thank you for the quick response.
Please find attached the link for the CHGCAR file.
https://drive.google.com/file/d/0B7ym8d ... sp=sharing
Thank you in advance.
- Thu Aug 04, 2016 5:15 am
- Forum: Bader
- Topic: Bader calculation not converging for a geometry optimized structure
- Replies: 6
- Views: 20425
Bader calculation not converging for a geometry optimized structure
Dear All, I have been unable to obtain a Bader charge calculation convergence for one of my systems consisting of a single-layer MoS2 on a sapphire substrate, following the PAW calculations by adding the LAECHG=.TRUE. approach. Of all the structures that I have simulated for this project, only this ...
- Thu Apr 16, 2015 5:01 am
- Forum: VTSTTools
- Topic: Regarding the different optimizers in CI-NEB
- Replies: 2
- Views: 9539
Re: Regarding the different optimizers in CI-NEB
Dear Prof. Graeme, Thank you for the feedback. I have shortened the path with a new set of 5 images, and I believe the structures/atoms are continuous. The images were computed with IOPT7 with IBRION3 until the forces converge to 1eV/Ang, no hiccups up to this point. Following the initial convergenc...
- Wed Apr 01, 2015 7:59 am
- Forum: VTSTTools
- Topic: Regarding the different optimizers in CI-NEB
- Replies: 2
- Views: 9539
Regarding the different optimizers in CI-NEB
Dear all, I would like to use the CI-NEB method to obtain the activation barrier for a molecule dissociation. From the converged CI-NEB calculation (2 images), the two images I obtained are rather similar to my reactant (image-01) and product (image-02). Thus, I could not obtain the saddle. Before t...