[neb]¶
The [neb] section defines the product endpoint and image count for nudged
elastic band calculations. Use it with [input] runtype=neb.
Keywords¶
product¶
| Field | Value |
|---|---|
| Type | string |
| Default | empty |
| Used by | NEB product endpoint |
Path to the product endpoint XYZ file. The reactant geometry comes from
[input] system; the product geometry comes from product.
Example:
[neb]
product=HCN_RHF-DFT_NEB_OQP_product.xyz
nimage=7
nimage¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 5 |
| Used by | NEB image count |
Number of NEB images. The input checker requires at least 3.