> But have you converged the calculation with respect to ecutwfc > after adding the hydrogen atom? 50 Ry looks quite low to me.
Rather high with US pseudopotentials. And you should not check again because H was already present in the system. HTH Giuseppe On Tuesday, November 24, 2015 11:02:05 AM Jure Varlec wrote: > On Tue, 24 Nov 2015 09:43:02 +0100 > > Matej Huš <[email protected]> wrote: > > I believe I am fairly close to optimised structure since I'm only > > adding one hydrogen atom to an already optimised reactant and only > > slight displacing the adjacent atoms. > > But have you converged the calculation with respect to ecutwfc > after adding the hydrogen atom? 50 Ry looks quite low to me. BTW, it's > good to find another QE user here at KI, I got the impression there > aren't (m)any. You're welcome to visit anytime :) > > Regards > Jure Varlec, L09 > > _______________________________________________ > 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), 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
