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Linear Muffin-Tin Orbital Programme LMTO

The LMTO programme is designed to establish the LMTO Hamiltonian and overlap matrices (5.46,47, 8.25) and to solve the LMTO eigenvalue problem (5.45). The programme is constructed in agreement with the notation of Chap.5 valid [Pg.169]

The basic input to LMTO is the structure-constant matrices generated by STR, the correction-term structure-constant matrices generated by COR, if the correction to the atomic-sphere approximation is to be included, and the potential parameters as given for instance in Table 4.1. [Pg.170]

The basic output is the eigenvalues and til characters evaluated at the k mesh established in STR. We mention in this context that if the correction to the ASA is included, the til characters are renormalised as explained at the end of Sect.6.9. [Pg.170]


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