Dear Professor: We have used Openmx 2.3 for calculations of CNT. But we have found that even for test system (diamond, file Cdia.dat)different eigen wavefunctions (from files homo*, lumo*) are not orthogonal to each other and the norm of each eigen wavefunction differ from 1 (it can be ~1.2-2.6). Please, can you explain this problem?
Best regards, Alexander Fedorov
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Re: Nonorthogonality( No.1 )
Date: 2006/04/22 18:09
Name: T.Ozaki
Hi,
Since the basis set is non-orthogonal, the norm is calculated by <Psi_mu|Psi_nu> = \sum_{ij} c_{mu,i}^* c_{nu,j} Sij, where i and j are indices of the basis function, and Sij is the overlap integral between i and j.
I guess that you may neglect Sij in the calculation.
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Nonorthogonality
Re: Nonorthogonality