BAROSTAT

Parameters of barostat. [Edit on GitHub]

Subsections

Keywords

PRESSURE
TEMPERATURE
TEMP_TOL
TIMECON
VIRIAL

Keyword descriptions

PRESSURE: real = 0.00000000E+000 [bar]

Usage: PRESSURE real

Initial pressure [Edit on GitHub]

TEMPERATURE: real = [K]

Usage: TEMPERATURE real

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

TEMP_TOL: real = 0.00000000E+000 [K]

Usage: TEMP_TOL real

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

TIMECON: real = 1.00000000E+003 [fs]

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]