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CP2K_INPUT /
MOTION /
MD /
BAROSTATPRESSURE {Real} |
|
| Initial pressure | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[bar]
|
TEMPERATURE {Real} |
|
| Barostat initial temperature. If not set, the ensemble temperature is used instead. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default unit:
[K]
|
TEMP_TOL {Real} |
|
| Maximum oscillation of the Barostat temperature imposed by rescaling. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[K]
|
TIMECON {Real} |
|
| Barostat time constant | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+003 |
|
Default unit:
[fs]
|
VIRIAL {Keyword} |
|
| 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 | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
XYZ |
|
List of valid keywords:
|
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