GLOBAL_OPT

Section to control global geometry optimizations. [Edit on GitHub]

Subsections

• HISTORY
• MINIMA_CRAWLING
• MINIMA_HOPPING
• PROGRESS_TRAJECTORY

Keywords

• BUMP_STEPS_DOWNWARDS

• BUMP_STEPS_UPWARDS

• E_TARGET

• FRAGMENTATION_THRESHOLD

• MD_BUMPS_MAX

• METHOD

Keyword descriptions

BUMP_STEPS_DOWNWARDS

Type: integer
Default: 2

Description: Number of MD steps with potential energy decreases required for a bump. [Edit on GitHub]

BUMP_STEPS_UPWARDS

Type: integer
Default: 2

Description: Number of MD steps with potential energy increases required for a bump. [Edit on GitHub]

E_TARGET

Type: real
Default: -1.79769313E+308 [hartree]

Description: Target Energy, the optimization will quit once a lower potential energy is reached. [Edit on GitHub]

FRAGMENTATION_THRESHOLD

Type: real
Default: 1.05835442E+000 [angstrom]

Description: Threshold for atom distance used for detecting fragmentation of clusters. [Edit on GitHub]

MD_BUMPS_MAX

Type: integer
Default: 3

Description: Number of bumps in potential energy after which MD runs ends. [Edit on GitHub]

METHOD

Type: enum
Default: MINIMA_HOPPING

Description: Methods to use for optimization. [Edit on GitHub]

Valid values:

• MINIMA_HOPPING Runs Minima-Hopping algorithm.

• MINIMA_CRAWLING Runs Minima-Crawling algorithm.