GLOBAL_OPT
Section to control global geometry optimizations. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- BUMP_STEPS_DOWNWARDS
Type: integer
Default: 2Description: Number of MD steps with potential energy decreases required for a bump.
- BUMP_STEPS_UPWARDS
Type: integer
Default: 2Description: Number of MD steps with potential energy increases required for a bump.
- E_TARGET
Type: real
Default: -1.79769313E+308 [hartree]Description: Target Energy, the optimization will quit once a lower potential energy is reached.
- FRAGMENTATION_THRESHOLD
Type: real
Default: 1.05835442E+000 [angstrom]Description: Threshold for atom distance used for detecting fragmentation of clusters.
- MD_BUMPS_MAX
Type: integer
Default: 3Description: Number of bumps in potential energy after which MD runs ends.
- METHOD
Type: enum
Default: MINIMA_HOPPINGDescription: Methods to use for optimization.
Valid values:
MINIMA_HOPPINGRuns Minima-Hopping algorithm.MINIMA_CRAWLINGRuns Minima-Crawling algorithm.