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4.4 Pseudopotential files

Pseudopotential files for tests and examples are found in the pseudo/ subdirectory. A much larger set of PP's can be found under the "pseudo'' link of the web site. QUANTUM ESPRESSO uses a unified pseudopotential format (UPF) for all types of pseudopotentials, but still accepts a number of older formats. If you do not find what you need, you may Remember: always test the pseudopotentials on simple test systems before proceeding to serious calculations.

Note that the type of XC used in the calculation is read from pseudopotential files. As a rule, you should use only pseudopotentials that have been generated using the same XC that you are using in your simulation. You can override this restriction by setting input variable input_dft. The list of allowed XC functionals and of their acronyms can be found in Modules/funct.f90.

More documentation on pseudopotentials and on the UPF format can be found in the Wiki.


next up previous contents
Next: 5 Using PWscf Up: 4 Using QUANTUM ESPRESSO Previous: 4.3 Format of arrays   Contents
Build Daemon user 2012-05-24