Preparing the Input

First of all you should keep in mind that everything that has already been said about adiabaticity of standard CP dynamics holds equally for path integral CP MD. In consequence you should take care of the proper behavior of classical version of your simulation (see previous sections) before starting with path integrals. In the following we will assume that the cell dimensions, plane wave cut off, electron mass and the time step for standard Car-Parrinello molecular dynamics simulation of you system are properly chosen. You enable path integral (PI) type calculations by adding

  PATH INTEGRALS

in the &CPMD section. The rest of this section should reflect the type of calculation you want to perform with path integration. The path integral code supports only a subset of options and job types, i.e.: OPTIMIZE WAVEFUNCTION and MOLECULAR DYNAMICS for CP and BO. The rest of the specific setup parameters for path integral MD are taken from the &PIMD section.