<div dir="ltr">Dear Gavin Abo;<div><br></div><div>
<span id="gmail-result_box" class="gmail-" lang="en"><span>I agree with you regarding the calculation of Ueff using the method described in the following file</span></span></div><div><span class="gmail-" lang="en"><a href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf</a><br><br><span class="gmail-">But
 according to 

<span style="color:rgb(85,85,85);font-family:"times new roman",serif;font-size:large;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Anisimov's paper</span>

, 

<span style="font-family:"times new roman",serif;font-size:large;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(34,34,34);background-color:rgb(255,255,255);float:none;display:inline">J=E3d'up'(n+0.5,n-0.5)-<span> </span></span><span style="font-family:"times new roman",serif;font-size:large;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(34,34,34);background-color:rgb(255,255,255);float:none;display:inline">E3d'<wbr>dn'(n+0.5,n-0.5)</span><span style="color:rgb(85,85,85);font-family:"times new roman",serif;font-size:large;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span> </span></span></div><div><span class="gmail-" lang="en"><span class="gmail-">So we add an electron for 
the spin-up and we removed a electron for </span></span>spin-<span class="gmail-" lang="en"><span class="gmail-">dn and we calculate the 
difference Eup_3d-Edn3d for a one calculation</span></span></div><div><span class="gmail-" lang="en"><span class="gmail-"><span class="gmail-short_text" lang="en"><span class="gmail-"><br></span></span></span></span></div><div><span class="gmail-" lang="en"><span class="gmail-">


<span id="gmail-result_box" class="gmail-short_text" lang="en"><span class="gmail-">that's what I did</span></span>


<br></span></span></div><div><span class="gmail-" lang="en"><span class="gmail-"><br></span></span></div><div><span class="gmail-" lang="en"><span class="gmail-">Is this correct?</span></span></div><div><span class="gmail-" lang="en"><span class="gmail-"><br></span></span></div><div><span class="gmail-" lang="en"><span class="gmail-">thank you in advance</span></span></div></div><div class="gmail_extra"><br><div class="gmail_quote">2018-05-12 14:28 GMT+02:00 Wien2k User <span dir="ltr"><<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>

<font face="times new roman, serif" size="4"><span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Dear Prof. Tran and WIEN2k users;</span>

<br></font></div><div><font face="times new roman, serif" size="4"><br></font></div><div><font face="times new roman, serif" size="4">I found in <span style="color:rgb(85,85,85)">Anisimov's paper the following relation to calculate J</span></font></div><div><span style="color:rgb(85,85,85)"><font face="times new roman, serif" size="4">

<span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">J=E3d'up'(n+0.5,n-0.5)-<span> </span></span><span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255);float:none;display:inline">E3d'<wbr>dn'(n+0.5,n-0.5)</span> </font></span></div><div><font face="times new roman, serif" size="4">but I think that the energy of the spin-up electrons is more stable compared to that of Dn electrons and that's why I found a negative energy (Do you think that this relationship is reversed?) or my reasoning is wrong and I have to review my calculations?</font></div><div><font face="times new roman, serif" size="4"><br></font></div><div><font face="times new roman, serif" size="4">Thank you in advance </font></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">2018-05-11 18:47 GMT+02:00 Wien2k User <span dir="ltr"><<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you very much</div><div class="m_8748412336841211539HOEnZb"><div class="m_8748412336841211539h5"><div class="gmail_extra"><br><div class="gmail_quote">2018-05-11 16:09 GMT+02:00 Wien2k User <span dir="ltr"><<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Prof. P. BLAHA and WIEN2k users;<div><br></div><div>I want to estimate the effective value of Hubbard term  "Ueff=U-J"</div><div><br></div><div>Can the Hund's Exchange parameter (J) be negative? </div><div><br></div><div>Thank you very much.</div></div>
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