The CP2K project : input section ROT_OPT

Section ROT_OPT

Index of all sections. This section is located at __ROOT__%MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT.

This section sets the environment for the optimization of the rotation of the Dimer. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

OPTIMIZER
OPTIMIZER {BFGS|LBFGS|CG}
Specify which method to use to perform a geometry optimization.
This optional keyword expects a keyword. Default value: BFGS
valid keywords:
  • BFGS: Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix
  • LBFGS: Limit memory variant of the above, can also be applied to large systems, not as well fine-tuned
  • CG: conjugate gradients, robust minimizer (depending on the line search) also OK for large systems
variants: MINIMIZER
This keyword cites following reference: [BYRD1995]
MAX_ITER
MAX_ITER {integer}
Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.
This optional keyword expects an integer. Default value: 200
MAX_DR
MAX_DR {real}
Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.
This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000001E-03 bohr
MAX_FORCE
MAX_FORCE {real}
Convergence criterium for the maximum force component of the current configuration.
This optional keyword expects a real. Default unit: [bohr^-1hartree], default value: 4.4999999999999999E-04 bohr^-1hartree
RMS_DR
RMS_DR {real}
Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.
This optional keyword expects a real. Default unit: [bohr], default value: 1.5000000000000000E-03 bohr
RMS_FORCE
RMS_FORCE {real}
Convergence criterium for the root mean square (RMS) force of the current configuration.
This optional keyword expects a real. Default unit: [bohr^-1hartree], default value: 2.9999999999999997E-04 bohr^-1hartree
STEP_START_VAL
step_start_val
The starting step value for the ROT_OPT module.
This optional keyword expects an integer. Default value: 0


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