Thanks for considering my case. So, the last value is correct i.e -247.73582068 Ry. but the more minimal value is also obtained i.e -247.74212689 Ry. Why do not we declare this value as the total minimum value? the energy in this situation is more minimized, isn't it? I encounter another question. i used two USPP-PBE for Fe and C. how can i find the best spin polarization for the Fe3C system. I used non-polarized!
Thanks and regards Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: [email protected] On Tue, May 28, 2019 at 9:21 PM Paolo Giannozzi <[email protected]> wrote: > On Tue, May 28, 2019 at 5:55 PM mehrdad zamzamian < > [email protected]> wrote: > > >> when i want to relax my cell using vc-relax, the convergence is achieved, >> but I face a strange case. Total energy in the final stage increases as >> compared to the previous one [..]the final energy is -247.73582068 Ry, >> whereas the total energy at on stage before last scf ( -247.74212689 Ry ) >> is minimal, and there is a rise in the last stage (see figure). What can be >> the cause? What amount of total energy should be selected as energy? Given >> the uprising, how has convergence been achieved? >> > > there is nothing strange: as explained in the output, > > A final scf calculation at the relaxed structure. > The G-vectors are recalculated for the final unit cell > Results may differ from those at the preceding step. > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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