<div dir="ltr"><div>Hii,<br><br></div>I do not see file.<br><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br></span></div><div><span style="color:rgb(0,0,0)">Please attached them.<br><br></span></div><div><span style="color:rgb(0,0,0)">Bhamu<br></span></div></div></div></div></div></div></div></div></div></div></div><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"><br><div class="gmail_quote">On Fri, May 5, 2017 at 12:04 AM, fatima DFT <span dir="ltr"><<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All,<div>I finished an optimisation for 225 space group with -15% to 25% volume change.</div><div><br></div><div>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).</div><div><br></div><div>If I plot the curve for -15 to 25% then I get the below curve</div><div><font color="#1155cc"><u><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/" target="_blank">https://sites.google.com/site/<wbr>dftfatima5/letter/mailing-list<wbr>-queries/</a></u></font><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank">1.ps<br></a></div></div></blockquote><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank"></a></div><div><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank"><br></a></div><div><br></div><div>and the optimised lattice parameters are</div><div><br></div><div>21.1924 bohr =    11.2145 Ang<br></div><div><div><br></div><div>For -10 to 25%, </div><div><div><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/2.ps" target="_blank"></a><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank">https://sites.google.com/site/<wbr>dftfatima5/letter/mailing-list<wbr>-queries/2.ps</a><br></div></div><div><br></div><div>21.1984 bohr =    11.2177 Ang</div><div><br></div><div>For -5 to 25%</div><div><div><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/3.ps" target="_blank"></a><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank">https://sites.google.com/site/<wbr>dftfatima5/letter/mailing-list<wbr>-queries/3.ps</a><br></div></div><div><br></div><div>21.1915 bohr =    11.2140 Ang</div><div><br></div><div>0.0 to 25 %</div><div><div><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/4.ps" target="_blank"></a><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank">https://sites.google.com/site/<wbr>dftfatima5/letter/mailing-list<wbr>-queries/4.ps</a><br></div></div><div><br></div><div>21.1917 bohr =    11.2141 Ang</div><div> for 5.0  to 25 %</div><div><div><a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps" target="_blank">https://sites.google.com/site/<wbr>dftfatima5/letter/mailing-list<wbr>-queries/5.ps</a><br></div></div><div>21.2026 bohr =    11.2199 Ang</div><div><br></div><div><br></div></div><div>My query is:</div><div><br></div><div>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?</div><div>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?</div><div><br></div><div><br></div><div>Warm regards</div><span class="m_-1114061018855583582HOEnZb"><font color="#888888"><div>Fatima</div><div><br></div></font></span></div>
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