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Subsections
Problems, unfinished work, etc.
Troubleshooting
- Diagla occasionally shows bad performance if periodic boundary
conditions are used. If you get error messages related to the
eigensolver, try Arpack.
- Missing symmetry operations: only symmetry operations belonging
to the cubic system are tested for existence. That is because the
finite grid spacing breaks all other symmetries (for example, the
five-fold rotational symmetry in icosahedral molecules). In the
Hamiltonian, only some of the present operations are used, and the
selection is very stringent. If you feel not all possible symmetry
operations are included in the Hamiltonian, try rotating or
translating the whole system.
- Unrecognized chemical element: Parsec has an internal periodic
table (file ptable.f), and it checks for the existence of
input elements. If the
calculation stops with "unknown element", edit the periodic table.
- Current pseudopotential generator does not support asymptotically corrected functionals (LB, CS).
Future implementations
- Add k-point sampling in periodic systems.
- Allow for a non-orthorhombic periodic cell if periodic boundary conditions are used.
Next: Index Up: Parsec 1.1 User's Guide Previous: Post-processing tools Contents Index Murilo Tiago 2005-10-06