How to get the density matrix for siesta and transiesta?
siesta finds the density matrix by diagonalizing the Hamiltonian matrix, while transiesta makes use of the Green functions technique to obtain the density matrix.
siesta-3.0.rc2 is not working for transport calculation. I have not try if it works for band structure calculation.
I will use 2.0.2 version of siesta to do geometry optimization. After that use siesta-3.0b to do transport calculation.
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