| Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
| ATOMIC_NUMBER {Integer} | |
| Specify the atomic number | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| CALCULATE_STATES {Integer} ... | |
| Specifies the number of states calculated per l value | |
| This keyword cannot be repeated and it expects a list of integers. | |
| Default value: 0 |
| CORE {Word} ... | |
| Specifies the core electrons for a pseudopotential | |
| This keyword cannot be repeated and it expects a list of words. |
| COULOMB_INTEGRALS {Keyword} | |
| Method to calculate Coulomb integrals | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: NUMERIC | |
List of valid keywords:
|
| ELECTRON_CONFIGURATION {Word} ... | |
| Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared | |
| This keyword can be repeated and it expects a list of words. |
| ELEMENT {Word} | |
| Specify the element to be calculated | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Default value: H |
| EXCHANGE_INTEGRALS {Keyword} | |
| Method to calculate Exchange integrals | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: NUMERIC | |
List of valid keywords:
|
| MAX_ANGULAR_MOMENTUM {Integer} | |
| Specifies the largest angular momentum calculated [0-3] | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 3 |
| RUN_TYPE {Keyword} | |
| Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...] | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: ENERGY | |
List of valid keywords:
|
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