[Pw_forum] Information about Hamiltonian matrix

Min Seung Kyu min0220 at postech.ac.kr
Wed Jan 2 01:13:05 CET 2008

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.

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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