Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
PRESSURE REAL | |
Initial pressure | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 | |
Default unit: [bar] |
TEMPERATURE REAL | |
Barostat initial temperature. If not set, the ensemble temperature is used instead. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default unit: [K] |
TEMP_TOL REAL | |
Maximum oscillation of the Barostat temperature imposed by recaling. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 | |
Default unit: [K] |
TIMECON REAL | |
Barostat time constant | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+03 | |
Default unit: [fs] |
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