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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
- Convert pseudopotentials written in a different format,
using the converters listed in upftools/UPF (compile with
make upf).
- Generate it, using atomic. See the documentation in
atomic_doc/ and in particular the library of input files
in pseudo_library/.
- Generate it, using other packages:
- David Vanderbilt's code (UltraSoft and Norm-Conserving)
- OPIUM (Norm-Conserving)
- The Fritz Haber code (Norm-Conserving)
The first two codes produce pseudopotentials in one of the
supported formats; the third, in a format that can be converted
to UPF.
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: 5 Using PWscf
Up: 4 Using QUANTUM ESPRESSO
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Build Daemon user
2011-10-22