[Pw_forum] Information about Hamiltonian matrix

[Min Seung Kyu]

Dear users and developers,

I'm trying to modify PWSCF code and, first of all, I should get 
Hamiltonian matrix. As far as I know, however, in PWSCF, the Hamiltonian 
matrix elements are not stored in output files, even in the codes! ( am I 
right? )

Then, for example, how can I obtain green's function matrix
( G =[e - H]^(-1) ) without knowing Hamiltonian matrix in PWSCF?

My question is:

Can I obtain hamiltonian matrix in PWSCF? If not, do you have any 
recommendations for building hamiltonian matrix? Actually, I saw several 
papers which calculate quantum conductance using quantum-espresso, and I 
believe that authors built hamiltonian matrix from PWSCF!

Happy new year.

Sincerely, Min.


-------------------------------Sig.---------------------------
Center for Superfunctional Materials, Department of Chemistry,
Pohang University of Science and Technology (POSTECH)

Mr. Seung Kyu, Min

Ph.D. Candidate

E-Mail: min0220 at postech.ac.kr
Tel.  : 82-54-279-5858
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