UT theoretical chemistry code forum

Hello,

I am new on the forum and I am planning to use the VTSTTools in a close future and more particularly the tools for searching saddle-points and calculating the Bader charges. I am wondering how much memory capabilities each processor needs in order to work finely.
Obviously the answer would depend of the size of the system, atom types and the used tools.
In my case, as I wish to study defect or impirities diffusion, I will be more interested by NEB and dimer tools and will work with systems whose size will be btw 50 and 100 atoms usually, although sometimes (only if this is not too heavy to calculate) I could be interested by larger supercells until 200 atoms.
Is 2 GO of RAM per processor enough for most of these calculations or do we need more memory capabilties ?
Thank you very much for your answer

The memory requirements are the same as vasp. 1GB per core is very reasonable; 2GB is more than enough. If you are using this much memory per core, the jobs will be slow and could likely be sped up by running on more core (distributing the memory). One exception may be for exact exchange calculations.

Dear Prof. Henkelman,

Thank you for the information.

Yours sincerly