spin_polarized
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/*******************************************************************************/ / / These are the examples of ABACUS program. / /*******************************************************************************/ This example show how to perform spin polarized calculations in numerical atomic orbital basis FM: calculates the ferromagnetic ground state energy of Body Centered Cubic iron AFM: calculates the anti-ferromagnetic state energy of Body Centered Cubic iron ATOM: how to perform magnetic calculations of atomic system, such as H atom. Please also note that the provided examples are only shown for the functionality of the DeltaSpin method. Further carefull convergence of parameters (such as ecut, size of KPT, smearing method, etc.) should be tested before running the provided examples in research.