Question about NEB calculation

[SHANG_Yuxuan]

Hi everyone,

When I trying to convey a NEB calculation, an error called "forrtl: No such file or directory" occurred.

Could you tell me what's going on?

My input files are attached.

Thank you,

Yuxuan

[marie-therese.huebsch]

Hi,

There are two issues.

• It seems some of your subfolders don't contain a POSCAR file. In particular, in 7 contains POSCAR.vasp, and 9 contains FS apart from the CIF file.

• The subfolders need to be named 00, 01, 02, etc. The first and final folder contains the carefully converged fixed structures of your elastic band. The intermediate folders are the images. In other words, there are two more subfolders than the value set for IMAGES.

You may find this how-to page on NEB, or this NEB example helpful.

Does this fix the issue?

Best regards,
Marie-Therese