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 <[email protected]>: > 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 > [email protected] > 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: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
