Dear Dr. Tran, Maybe you are talking about this criterion in reference to energy/atom.
is it? regards Bhamu On Thu, Aug 9, 2018 at 3:28 PM, <t...@theochem.tuwien.ac.at> wrote: > Hi, > > It depends on the size of your system. For a small unit cell, 1 eV could > be large, but maybe not for one with many atoms. The larger is the > number of atoms with relaxed atomic position, the larger is the change > in the total energy. > > FT > > On Thursday 2018-08-09 09:25, Aaron Jung wrote: > > Date: Thu, 9 Aug 2018 09:25:17 >> From: Aaron Jung <kangb...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: wien@zeus.theochem.tuwien.ac.at >> Subject: [Wien] volume and atomic position relaxation >> >> Dear all, >> >> Hello. >> I am checking for an equilibrium structure. >> First, I got the volume relaxed data from an experimental structure using >> non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, >> 8%. >> The energy is shown as the red one in the attached figure. >> >> >> And then, >> I tried to calculate the atomic position relaxation with above each >> structures using the same approach. >> The relaxed energy is the pink one in the figure. >> >> >> The energy difference between two relaxations is about 1eV. >> It is very huge. >> >> Q. Is the attached data reasonable results in Wien2k program? >> >> >> cf) >> I used the same input files for every calculation; k-points=100, >> RmtKmax=7, Rmt of each atoms, and so on. >> >> >> Thank you for your interest. >> Myung-Chul. >> >> ============================================================= >> >> Myung-Chul Jung >> >> >> Ph. D student >> >> Department of Applied Physics >> >> Korea University, Sejong campus >> >> 2511 Sejong-ro, Sejong >> >> 30019, Republic of Korea >> >> ============================================================= >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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