searchpars.info

The searchpars.info file is generated to help with interpreting raw TensErLEED output of the search, i.e. the control.chem and SD.TL files. The search handles parameters under variation as a long list of indices that can vary over a given range, but gives those parameters rather unhelpful labels. The searchpars.info file lists parameters in the same order as they occur in the control.chem and SD.TL files, and gives the following information on each parameter:

• The number (at what point it occurs in the TensErLEED output).

• The label of the parameter in the TensErLEED output.

• Which atom is affected by the parameter (same atom numbering as in POSCAR).

• Which element of that atom is affected by the parameter (only relevant if ELEMENT_MIX is used).

• What is being varied by the parameter, i.e. geometry, vibrational amplitude, or site occupation.

• The number of steps in the parameter’s displacements range.

• Potential constraints, i.e. whether the parameter is linked to any other parameters, or fixed to a specific index. A constraint of i.e. “#3” means that the parameter is linked to parameter number 3, as listed in the searchpars.info file.