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: integer = 2

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

BUMP_STEPS_UPWARDS: integer = 2

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

E_TARGET: real = -1.79769313E+308 [hartree]

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

FRAGMENTATION_THRESHOLD: real = 1.05835442E+000 [angstrom]

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

MD_BUMPS_MAX: integer = 3

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

METHOD: enum = MINIMA_HOPPING

Valid values:

• MINIMA_HOPPING Runs Minima-Hopping algorithm.

• MINIMA_CRAWLING Runs Minima-Crawling algorithm.

Methods to use for optimization. [Edit on GitHub]