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Tight Binding parameter extract from MLWF Date: 2011/05/20 15:55 Name: KF Dear Sirs, I also want to get tight binding (TB) parameter, since I use MLWF module in the openmx. I found the hopping integrals have real & imaginary part. In my knowledge the hopping integrals (or TB parameter) is only one number (or energy (eV)). Why does hopping integrals have real & imaginary part ? Or, what were meaning for real & imaginary part in hopping integrals? Best Regards, KFLINF

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Re: Tight Binding parameter extract from MLWF ( No.1 ) Date: 2011/05/20 23:27 Name: jchang  <wony65@gmail.com> Hi, Hopping integral can have imaginary values. For example, if we consider the spin orbit coupling, then the calculated hopping integral will have imaginary term. As long as the matrix is hermittian.having imaginary term in the hamiltonian matrix does not matter to get a real value of eigen energies jiwon

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