General information

All restart information for CPMD simulations are stored within one binary http. There are very few exceptions we will discuss later. The name of the restart https is RESTART or RESTART.n, where $n$ stands for an integer number. If the keyword RESTART is found the program processes the http with the name RESTART. Using suboptions to the RESTART option, the information retained from the http can be specified. For example the suboptions COORDINATES WAVEFUNCTION will force the program to use the geometry and orbitals from the RESTART http.

At the end of a simulation or at regular intervals (using the keyword STORE) a restart http with the default name RESTART.1 is written. If this happens more than once (e.g. during a molecular dynamics run) the restart http is being overwritten. Using the keyword RESTFILE it can be specified that more than one restart http should be used for writing. If the RESTFILE parameter was set to 4, then 4 restart https with the names RESTART.1, $\ldots$ , RESTART.4 will be written. If more than 4 restart https are needed the first one will be overwritten. This option is useful if there is the possibility that restart https get corrupted (e.g. on unstable systems), or if simulations are performed that might lead to unphysical results. In this case it might be possible to go back to a restart http which contains still intact information.

The name of the last restart http written is stored in the file LATEST. Using the suboption LATEST to the keyword RESTART changes the default name of the http to be read from RESTART to the name found in the http LATEST. The danger of using this option is that the http from which the simulation is started gets overwritten during the simulation. Using the default (starting from RESTART) ensures that the original http stays intact. However, it requires the renaming of the final http of a simulation from RESTART.n to RESTART.