Dear Ali I'm afraid you ask a lot of questions, some of them very basic ones. They would require very long explanations which you will unlikely found here. So my first advice is: ask your supervisor or a skilled colleague. If you cannot do that, then you should carefully study theoretical/computational literature on hybrid perovskites (you should be aware, for example, of the strong relativistic effects that make the theoretical investigation of optical properties quite complex), quantum espresso tutorials (they would teach you that the basis set convergence depends on pseudopotentials, not on systems in which they are used) and code examples coming with the QE distribution. Then you can ask here *specific* questions (I performed this calculation using this input and the code stopped and complained with/without an explicit error message). HTH Giuseppe
Quoting ali mehdizadeh <[email protected]>: > ---------- Forwarded message ---------- > From: ali mehdizadeh <[email protected]> > Date: Tue, May 23, 2017 at 3:51 AM > Subject: [Pw_forum] how to calculation absorpation light in the quantum > espresso > To: [email protected] > > > Hello > I want to calculate absorpation light for perovskite. so how do not > apsorpation calculated in the quantum espresso package .if using tddft > pakage or other package and how calculation. -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance 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]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
