UT theoretical chemistry code forum

Dear Graeme,

Thank you for the feedback!

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...

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.

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 ...

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...

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...