SetMeshGNEB

[Shichu Chen]

What does the parameters in SetMeshGNEB mean? For example, SetMeshGNEB(nx, ny, nz*noi, noi , dx, dx, dx, 1, 1, 0, 0, 1)

[Vlad Kuchkin]

Hi,

The first three integers (nx, ny, nz*noi) is number of cuboids along x, y and z;

noi is the number of images in the GNEB method;

(dx, dx, dx) is the cuboid size in x, y and z;

(1, 1, 0) are boundary conditions along x, y, and z, (0 - open, 1 - periodic).

The last two integers specify for which system we perform GNEB calculations: (0, 1) -- 3D or (1, 0) --  2D. 

You can also check the API: https://kuchkin.github.io/api.html

I have added descriptions of some new functions there.

Best,

Vlad

вторник, 13 января 2026 г. в 04:37:30 UTC+1, cscpk...@gmail.com:

[Shichu Chen]

Thank you very much! I have sent you an email for further discussion.

Best,

Shichu