Pseudopotential Files

For almost all kinds of calculations with CPMD elements are represented by pseudopotentials (even hydrogen!). To be able to run the CPMD calculations below, you need to make the respective pseudopotential files available to CPMD. Some pseudopotentials for common elements are bundled with the CPMD distribution, additional ones are available from the contrib section of the download area on http://www.cpmd.org. The validity and transferability of pseudopotential can have a large impact on the accuracy of your results, so pseudopotentials files and their usage should always be validated by doing some (simple) test calculations. For less common elements pseudopotentials have to be generated (not always a trivial task).