Hii, I do not see file.
Please attached them. Bhamu > On Fri, May 5, 2017 at 12:04 AM, fatima DFT <fatimad...@gmail.com> wrote: > >> Dear All, >> I finished an optimisation for 225 space group with -15% to 25% volume >> change. >> >> If I plot the optimization cure for different vol parameters, I see the >> shape of ENE vs. Vol curve changes and the optimised lattice parametes also >> changes (at third digit). >> >> If I plot the curve for -15 to 25% then I get the below curve >> *https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/ >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/>* >> 1.ps >> >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> > > >> >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> >> >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> >> and the optimised lattice parameters are >> >> 21.1924 bohr = 11.2145 Ang >> >> For -10 to 25%, >> >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/2.ps> >> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> >> 21.1984 bohr = 11.2177 Ang >> >> For -5 to 25% >> >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/3.ps> >> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> >> 21.1915 bohr = 11.2140 Ang >> >> 0.0 to 25 % >> >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/4.ps> >> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> >> 21.1917 bohr = 11.2141 Ang >> for 5.0 to 25 % >> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps >> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps> >> 21.2026 bohr = 11.2199 Ang >> >> >> My query is: >> >> 1. Why the optimised lattice parameters are changing if we select >> different set of data points? The ground state should be same in all cases. >> Is it? >> 2. We see from the lattice parameter the change is at third order, can >> we take any lattice parameters (a0)? How much the third digit changes the >> electronic properties? >> >> >> Warm regards >> Fatima >> >> >> _______________________________________________ >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> >
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