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: integer = 100

Specify the maximum number of MD steps [Edit on GitHub]

TEMPERATURE: real = 0.00000000E+000 [K]

Specify the initial temperature [Edit on GitHub]

TIMESTEP: real = 5.00000000E-001 [fs]

Usage: timestep 1.0

The length of an integration step [Edit on GitHub]