| Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
| PRESSURE {Real} | |
| Initial pressure | |
| This 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 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 keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [K] |
| TIMECON {Real} | |
| Barostat time constant | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+03 | |
| 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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