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<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>This depends on how you start the EIGN calculation. From a scalar</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>relativistic GGA+U calculation or just from GGA ??</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I started from GGA+U scalar relativistic </span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>Not a big surprise. During the scf cycle the potential changes.</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>Remember, by adding a constant potential, the EIGEN values would change</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>by shift*NE, but the potential energy would also shift in opposite</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE ..</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">>number of electrons)</span></div>
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<div><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif" style="color: rgb(0, 0, 0);"><span style="font-size: 12pt;">Is it possible to output the shift value? It will allow to shift ebnd by the same value in both
</span>magnetization<span style="font-size: 12pt;"> direction calculations. I don't expect to have the same MAE energy values, but if EBND gives main contribution to the value obtained from total energy difference it will be meaningful to discuss.</span></font></div>
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<div><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif" style="color: rgb(0, 0, 0);"><span style="font-size: 12pt;">Thank you detailed explanation. I really
</span>appreciate<span style="font-size: 12pt;"> it</span></font></div>
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<div><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif" style="color: rgb(0, 0, 0);"><span style="font-size: 12pt;">German</span></font></div>
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<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 13px; color: rgb(0, 0, 0);">Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Friday, December 1, 2023 2:27 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co</font>
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Initially I executed calculation in the "spirit of force theorem" with <br>
just one iteration and obtained well converged K value calculated from <br>
EIGEN. However reviewer mentioned that force theorem is not obeyed in <br>
case of +U calculation - corrections are not in second order. He is <br>
right, the K value obtained from full scf calculations and total energy <br>
difference is ~40% higher. For just GGA both approaches gives the same <br>
result.<br>
-------------------------------------------<br>
<br>
This depends on how you start the EIGN calculation. From a scalar <br>
relativistic GGA+U calculation or just from GGA ??<br>
<br>
And in addition it is probably again a problem of symmetry. Reliable <br>
values can only be obtained with identical symmetry in the scalarel and <br>
SO calculation. So you have to perform the scalarel. calc with the same <br>
struct file (symmetry operations) and case.in2c (LM combinations) as the <br>
2 SO calculations.<br>
<br>
It is NOT only a matter of k-points and cannot be "fixed by x kgen -fbz<br>
---------------------------------------------------<br>
---------------------------------------------------<br>
What surprises me is the non-monotonic dependence of K value as a number <br>
of k-points. At the same time K calculated from the total energy <br>
converged. While, the band structure energy is part of the total energy.<br>
------------------------------<br>
Not a big surprise. During the scf cycle the potential changes. <br>
Remember, by adding a constant potential, the EIGEN values would change <br>
by shift*NE, but the potential energy would also shift in opposite <br>
direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE .. <br>
number of electrons)<br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
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