Sorry, the only one *who* can think through it...:-) G. Quoting Aleksandra Oranskaia <[email protected]>:
> Hello dear QE users, > > I have a question regarding pre-optimization of starting and ending > points of NEB. > > Dealing with multi-scale simulation of a vacancy migration in a huge > supercell (say, 350-400 atoms), should one make a pre-optimization > of starting and ending points of a path? > > I tried both ways and came to the conclusion that pre-optimization > pushes the system away from the minimum energy path (leading to the > increased barriers), because pre-optimization implies too deep > restructuring towards deeper minimums rather than the local minimums > closest to the minimum energy pathway. > In my opinion it is more physical if a migration corresponds to a > minimum energy pathway AND minimum restructuring. > > If you would simulate vacancy migration in a huge supercell with NEB > optimization, would you optimize starting and ending points? Why? > > > Thanks in advance and hope to hear your opinions and reasonings, > > Regards, > Alex. > -- > > ------------------------------ > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - 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
