Dear Andrey Sorry for the late reply. > I read the manual. So, need I take the parameters assume_isolated?
Yes, the Makov-Payne implementation of assume_isolated, e.g., provides decoupling of long-range electrostatic interaction between periodically replicated images of your clusters, as well as an estimate of the vacuum level, useful to the "absolute" alignment of band edges of different materials. It also works fine with the ENVIRON plug-in; if you are planning to perform calculations of charged clusters you may want to flick through the environ homepage here: http://www.quantum-environment.org/ > I read the manual. So, need I take the parameters lda_plus_u? Yes, but you should know what you are doing... Read carefully the DFT+U review papers, specially this one: Himmetoglu et al International Journal of Quantum Chemistry 2014, 114, 14 For an interesting discussion about some limits of the simplified DFT+U approach in the case of TiO2 and ZnO you may flick through this paper: Agapito et al Phys. Rev. X 5, 011006 2015 and for a "semiempirical" estimate of U in the cases of TiO2 and ZnO you may read my papers (for ZnO also the SuppInfo): J. Phys. Chem. C 2012, 116, 15439 J. Phys. Chem. C 2014, 118, 29928 HTH Giuseppe On Wednesday, March 23, 2016 12:23:22 PM Andrey Chibisov wrote: > Dear Colleagues! > I have some questions. > I want to calculate the electronic structure of the TiO2, ZO2 and BaTiO3 > nanoclusters and get good value of bandgap. > I read the manual. So, need I take the parameters assume_isolated and > lda_plus_u? > > -- > Best regards, > Andrey Chibisov. Ph.D. > Numerical method of mathematical physics Laboratory, > Computational Center, Russian Academy of Sciences. > Khabarovsk, Russia > Web page: https://www.researchgate.net/profile/A_Chibisov > http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en ******************************************************** - 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), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
