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This page gives hints on how to become convinced that results are numerically correct with the ABINIT package.


One can never be sure that an implementation of a complicated formalism is numerically correct. However, several studies have helped to gain confidence in selected properties computed within ABINIT, by making detailed comparisons with independently developed software applications.

The ground state total energy, geometry relaxation, phonon frequencies, electron-phonon matrix elements, temperature dependence of the electronic gap has been cross checked with Quantum Espresso and YAMBO. See [Ponce2014].

It is possible to choose the same convention for the definition of the average eletrostatic potential, than Quantum Espresso, allowing verification of results for charged systems. See [Bruneval2014].

See the “Validation” section in topic_PseudosPAW.

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