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General Questions and Answers / the transimission spectrum in a two probe system
« on: February 18, 2009, 10:34 »
Hi, everyone!
I want to calculate the transimission spectrum for a li-zno-li two probe system. But all of the coefficients are zero when I set 200 energies and the points from -12 to 12 !! when I set the energies 5000 and points from -100-200, some results is not zero appear in the area 150-200 points, but it was very small.
The parameters for the method menu are as follows:szp,2x2x50 for brillouin zone,mesh cut off 100Ry,LDA.PZ, Tolerance 1e-004,100 points and 100Ry cut off for the two center integral. Is there anything wrong?
Can anyone give me some suggestions on " how should I set the parameters in order to get the right transimission spectrum?".
Thanks very much！
I want to calculate the transimission spectrum for a li-zno-li two probe system. But all of the coefficients are zero when I set 200 energies and the points from -12 to 12 !! when I set the energies 5000 and points from -100-200, some results is not zero appear in the area 150-200 points, but it was very small.
The parameters for the method menu are as follows:szp,2x2x50 for brillouin zone,mesh cut off 100Ry,LDA.PZ, Tolerance 1e-004,100 points and 100Ry cut off for the two center integral. Is there anything wrong?
Can anyone give me some suggestions on " how should I set the parameters in order to get the right transimission spectrum?".
Thanks very much！