[Pw_forum] Information about Hamiltonian matrix

[lan haiping]

Hi,
 You can just try  'grep hamiltonian *f90' in $QE/PW directory.
it will give you hamiltonian information .
if you want to compute quantum conductance, then you can try to have a look
at
$QE/PWCOND directory .

Bests,
H.P.


On Jan 2, 2008 8:13 AM, Min Seung Kyu <min0220 at postech.ac.kr> wrote:

> 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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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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