final ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | CASTEP log |
| id | final |
| name | Final configuration |
| pattern | \s*={10,}.*$\s*LBFGS:\sFinal\sConfiguration.* |
| endPattern | \s*Writing.* |
| endPattern2 | ~ |
| endOffset | 0 |
| xml:base | geomopt/final.xml |
Input ​
================================================================================
LBFGS: Final Configuration:
================================================================================
...
===================================================
Writing analysis data to XX_51688.castep_bin
Current template has input comments defined but it's output is missing, please notify software developers.
Template definition ​
xml
<templateList> <xi:include href="geomopt/../setup/cell.xml" /> <xi:include href="geomopt/mulliken.xml" /> <xi:include href="geomopt/enthalpy.xml" />
</templateList>