BAROSTAT

Parameters of barostat. [Edit on GitHub]

Subsections

• MASS
• PRINT
• THERMOSTAT
• VELOCITY

Keywords

• PRESSURE

• TEMPERATURE

• TEMP_TOL

• TIMECON

• VIRIAL

Keyword descriptions

PRESSURE: real = 0.00000000E+000

Usage: PRESSURE real

Initial pressure [Edit on GitHub]

TEMPERATURE: real

Usage: TEMPERATURE real

Barostat initial temperature. If not set, the ensemble temperature is used instead. [Edit on GitHub]

TEMP_TOL: real = 0.00000000E+000

Usage: TEMP_TOL real

Maximum oscillation of the Barostat temperature imposed by rescaling. [Edit on GitHub]

TIMECON: real = 1.00000000E+003

Usage: TIMECON real

Barostat time constant [Edit on GitHub]

VIRIAL: enum = XYZ

Usage: VIRIAL (XYZ | X | Y | Z | XY| XZ | YZ)

Valid values:

• XYZ

• X

• Y

• Z

• XY

• XZ

• YZ

For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis [Edit on GitHub]