[neb]¶
The [neb] section defines the product endpoint and image count for nudged
elastic band calculations. Use it with [input] runtype=neb. All native NEB
algorithm controls live in [oqp]; concise .oqp input routes them
there automatically.
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.
For concise input, write the endpoint and native controls together:
dft/pbe0/def2-svp
neb(S0,product="product.xyz",images=7,spring=0.05,climb=true,output="path.xyz")
geom="reactant.xyz"
The concise images spelling lowers to nimage, and output lowers to
[oqp] neb_output.
The remaining six keys are retained only for traditional .inp geomeTRIC NEB
compatibility. Concise .oqp rejects them and uses native spring, fmax,
frms, boolean climb, align, and opt_ends instead. The native replacements
have different semantics or units, so old values should not be copied
mechanically.
k¶
| Field | Value |
|---|---|
| Type | float |
| Default | 1.0 |
| Used by | legacy geomeTRIC NEB spring strength |
maxg¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.1 |
| Used by | legacy geomeTRIC NEB maximum-gradient convergence |
avgg¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.05 |
| Used by | legacy geomeTRIC NEB average-gradient convergence |
climb¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.5 |
| Used by | legacy geomeTRIC NEB climbing threshold |
This float is distinct from the boolean [oqp] climb used by
native NEB.
align¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | True |
| Used by | legacy geomeTRIC NEB image alignment |
optep¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | legacy geomeTRIC NEB endpoint optimization |