BAROSTAT
Parameters of barostat. [Edit on GitHub]
Subsections
Keywords
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]