MD

Activate the MD based optimization procedure for BAND [Edit on GitHub]

Subsections

• TEMP_CONTROL
• VEL_CONTROL

Keywords

• MAX_STEPS

• TEMPERATURE

• TIMESTEP

Keyword descriptions

MAX_STEPS

Type: integer
Default: 100

Description: Specify the maximum number of MD steps

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TEMPERATURE

Type: real
Default: 0.00000000E+000 [K]

Description: Specify the initial temperature

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TIMESTEP

Type: real
Default: 5.00000000E-001 [fs]
Usage: timestep 1.0

Description: The length of an integration step

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