| Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
| AT_PER_MOL 3 | |
| Number of atoms in each molecule (at the moment only uniform system cam be handled) | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 3 |
| COMP_INPUT COMP.INP | |
| Path to the input to be used for the component of the main system | |
| This optional keyword cannot be repeated and it expects precisely one string. | |
| Default value: comp.inp |
| E0_ONLY | |
| If only e0 should be calculated | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| EPS_LIN_SOLV | |
| Requested convergence of the linear solver (for psi1) | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-05 |
| ROTATE | |
| If rotations from a unique set of coefficients should be used or if single molecule optimizations generate it | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| START_COEFFS 1.0 0.0 ... | |
| Starting coefficients for roatation based ep | |
| This optional keyword cannot be repeated and it expects a list of reals. |
| Back to the main page of this manual or the CP2K home page | (Last update: 30.1.2012) |