<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Energy is always a relative term, so you have to reference it. In thermodynamics the standard reference is STP; in DFT you can chose anything relevant so long as you clearly state what you are doing.  Since they want to compare the energies for different spin states, they chose the lowest (which is reasonable).</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">N.B., of course comparisons have to be with identical technical parameters, e.g. RKMAX, RMT, GMAX, U ...</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 14, 2020 at 10:41 AM Fan <<a href="mailto:fxinwei123@gmail.com">fxinwei123@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><font size="4">Dear WIEN2k users,</font><div><font size="4"><br></font></div><div><font size="4">Recently I read several papers, which explore the ground state with wien2k by comparing the energy contribution of a single atom.  For example, in table1 of reference</font></div><div><font size="4"><br></font></div><div><font size="4"><a href="https://urldefense.com/v3/__https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpC4rbUdTRuV5JHsAv-Y9PMuqlVfRKBfHcy-qYNThCYdEbj0EcewcYZ6FSepiI4OZn_sGg$" target="_blank">https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502</a><br></font></div><div><font size="4"><br></font></div><div><font size="4">they were looking for energy advantageous magnetic configuration by </font><span style="font-size:large">the energy difference per Ni. </span></div><div><span style="font-size:large">I was wondering how they did that, is this achievable in wien2k? or they just calculated the total energy difference and then divided by the number of a specific atom?  And why they did this instead of comparing the total energy or energy difference per formula, which are more straightforward and sensible to me.</span></div><div><span style="font-size:large"><br></span></div><div><span style="font-size:large">Hope someone can enlighten me.</span></div><div><span style="font-size:large"><br></span></div><div><span style="font-size:large">Fan</span></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>