<div dir="auto">You must use the same functional, RKMAX*min(RMT) (be careful), comparable k-pt density.<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 11, 2020, 01:17 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Wien2k users,<div><br></div><div>                       If I want to calculate the formation energy of A from the reaction B+C=A by the formula E(A)-E(B)-E(C) should I have to simulate all the three components by the same correlation i.e. either by GGA or by nlvdw (same correlation for all the components)</div><div> OR</div><div>I should choose the correlation which gives lower energy of the components either by GGA or by nlvdw.</div><div><br></div><div>The main issue is that I am talking about relative energy & not the accurate individual energy. </div><div><br></div><div>Looking forward to your response eagerly.</div><div><br></div><div>with regards,</div><div><div><br></div>-- <br><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div></div>
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