How to turn off things (and make development and debugging simpler)¶
When developing new features or debugging it can be an advantage to simplify the problem by turning things off.
No PAW corrections¶
For hydrogen we have an “all-electron” potential (bare Coulomb potential). Use
setups='ae'. See Bare Coulomb potential for hydrogen and gpaw/ae.py.For aluminium we have the Appelbaum-Hamann local pseudo potential. Use
setups='ah'. See gpaw/test/pseudopotential/test_ah.py and gpaw/ah.py.For other elements we have norm-conserving non-local pseudo-potentials: PAW datasets or pseudopotentials.
No XC functional¶
Use xc={'name': 'null'}.
No Coulomb interactions¶
Use poissonsolver=NoInteractionPoissonSolver()
(and from gpaw.poisson import NoInteractionPoissonSolver).