Messages

1

General Questions and Answers / Question about "projected_hamiltonian_energy_spectrum"

« on: June 1, 2011, 09:24 »

When i calculated the "projected_hamiltonian_energy_spectrum" of a symmetric molecular junction, i found the "projected_hamiltonian_energy_spectrum" of left and right surfaces was not exactly the same with each other. At first, i thought there might be a little asymmetry in the left and right surfaces. Then i tested the lih2li system in the manual which was an exactly symmetric system. The problem still persist. So could anyone here tell me the reason?

The calculation is performed under zero bias by ATK 2008.10. The scripts and out files are attached below.

Many thanks for any reply and advice.

2

General Questions and Answers / Re: Question about the LDOS and ProjectedHamiltonianEigenstates

« on: November 27, 2009, 02:11 »

Thanks for your answer, zh. Did you mean that when plot the MPSH, it don't include the self-energy item while in the LDOS the self-energy is included?

3

General Questions and Answers / Question about the LDOS and ProjectedHamiltonianEigenstates

« on: November 25, 2009, 10:27 »

I am a little confused about the ldos and mpsh states. I know that the ldos means that from which atoms the electronic states contribute to the selected energy level. But when we calculte the mpsh states, we also plot the electronic states at the selected energy level. So would anyone do me a favour and give me a clear answer?