[Pw_forum] parameteres of quantum dots

[Giuseppe Mattioli]

Dear Pablo
Who knows?
Your input seems very strange to me, but it is very difficult to  
evaluate from such a little scrap...
Please, remember to sign always your posts to this forum with your  
scientific affiliation.
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy


Quoting pablohi <pablohi at correo.ugr.es>:

> Dear Quantum Espresso
>
> I want to simulate the energies spectrum of CdSe Quantum Dots, and I
> have used the following parameters system parameters:
>
> &system
>      ibrav = 0, nat= 79, ntyp= 3,
>      ecutwfc = 25.0,ecutrho = 100.0,
>      report=1,
>      occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
>      noncolin = .true.
>      starting_magnetization(1) = 0.5
>      angle1(1) = 90.0
>      angle2(1) =  0.0
>
> I need to know if there are other parameters that are more appropiate.
>
> Thanks in advance
>
> Pablo Hidalgo Romera
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>