how to obtain the matrix elements of Hamiltonian

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siyuchen
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how to obtain the matrix elements of Hamiltonian

#1 Post by siyuchen » Wed Jan 08, 2020 12:22 pm

Hi there,

I was wondering if it is possible to obtain the matrix elements of Hamiltonian using VASP, i.e. the Hamiltonian that VASP diagonalises in order to get the energy levels and corresponding wavefunctions at a specific k point.

Thanks.

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