neb controls in .oqp¶
.oqp control reference
Use canonical routes and controls in input files. Raw names
identify implementation storage. A control without an accepted canonical
spelling is not available in .oqp files.
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¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| 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:
hf/6-31g* neb(product="HCN_RHF-DFT_NEB_OQP_product.xyz",images=7)
geom="reactant.xyz"
nimage¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| 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,output="path.xyz")
geom="reactant.xyz"
The concise images spelling lowers to nimage, and output lowers to
oqp.neb_output.
The remaining six raw keys describe the optional geomeTRIC API backend. 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 |