Dear Andrey I would be very surprised if your structure converged. :-) I've opened your file with xcrysden and the slab seems anything but anatase (101). Check the structure, first. Then
ecutwfc = 85, ecutrho=850 It is not clear whether your PPs are norm conserving or ultrasoft ones. If they are NC, then you do not need to specify ecutrho, because it is automatically fixed at the ecutwfc*4 value. If they are US, then ecutwfc=85.0 is an extremely high cutoff for wavefunction, likely leading to a huge waste of time. cell_dofree = 'xy', It is my opinion, but I suppose that when you want to simulate a surface with a slab, you should not optimize the xy lattice parameters, because in "real systems" they are generally kept fixed at the underlying bulk values. HTH Giuseppe Quoting Andrey Chibisov <[email protected]>: > Dear Colleagues. > I am studing the TiO2(101) surface. But during the structure relaxation the > total energy do not converge. > I attach the input file. > > > -- > 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) 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
