Issues related to VCNEB calculations using USPEX.

[张飞翔]

Dear USPEX team,

Hello, I have encountered some issues while using USPEX for VCNEB calculations and am unsure how to resolve them. Could you please provide some guidance? Below are the specific details of my situation and the problems I am facing, along with a compressed package of the working directory.

I am using VASP as the calculation software. I generated a path between the initial and final states using run_pmpaths.py, which includes a total of 20 images for the initial and final states, and the images have been created. I am performing VCNEB calculations using this path, and the specific settings can be found in the compressed package. The problems I am currently facing are as follows:

• After submitting the calculation, the computation for the images is very fast, and the energies are not accurate, as seen in the results in VCNEB_Input/CalcFold1.

• After submitting the calculation, although my path consists of 20 images ,it only computes the number specified in the numParallelCalcs setting in the INPUT.txt file and then stops.

Given the current situation, I believe that the VCNEB calculation has not been successfully carried out, but I am at a loss as to how to resolve this issue. I hope you can assist me! Thank you very much!

Sincerely,

Zhang