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[abinit-forum] matrix Hamiltonian and orthogonality of states along k-points


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  • From: <davidmlove86@hotmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] matrix Hamiltonian and orthogonality of states along k-points
  • Date: Mon, 10 Aug 2009 17:19:58 +0200 (CEST)

Hi,

I am generating a matrix Hamiltonian over different Bloch states. When
integrating over different bands I roughly obtain the expected result, i.e.
identity matrix to the accuracy of about 1e-5.

However when solving <nk|nk'> my off diagonals are not near 0 (i.e. 1e-1) when
the values of k and k' are close. Theoretically states across different k
should be orthogonal. Is this definitely also the case in abinit? Has anybody
ever had similar problems?

Thank you.
David



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