<p dir="ltr">I remember getting similar numbers some years ago. Even back in 2007 everything was 64 bit etc, so that and mkl are not the issue.</p>
<p dir="ltr">Is the 0.314 value with a GGA rather than LDA? I remember that the U for GGA+U is smaller, and 0.314 might then be right. Otherwise there is some error.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</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</p>
<div class="gmail_quote">On Jan 4, 2015 12:16 PM, "Zhu, Jianxin" <<a href="mailto:jxzhu@lanl.gov">jxzhu@lanl.gov</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Gavin, </div>
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<div>I dug out my constraint LDA calculations for NiO done a few months ago. </div>
<div>The value of F_eff is 0.4293 Ry. I thought it is quite satisfactory in comparison with the value that Madsen and Novak published. </div>
<div>In my calculation, I used RKmax=5 with a single k-point. </div>
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<div>Jianxin</div>
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<span style="font-weight:bold">From: </span>Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Sunday, January 4, 2015 9:55 AM<br>
<span style="font-weight:bold">To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] Error while running +/- 0.5e calculation<br>
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<div>Probably, you cannot get the 'same' result (just something close to it).<br>
<br>
Madsen and Novak got F_eff = 0.438 Ry [ <a href="http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf" target="_blank">
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf</a> ]. However, keep in mind that they wrote this document in 2007, so the calculation was likely with a WIEN2k version 7 or 8 [
<a href="http://www.wien2k.at/reg_user/updates/" target="_blank">http://www.wien2k.at/reg_user/updates/</a> ]. Maybe, they were using 32 bit (probably more predominate at that time). I expect they were using an older ifort/mkl (new at that time,
but old today). So differences in things like WIEN2k version, between 32 and 64 bit systems, and libraries (mkl, fftw) likely make it not possible to reproduce exactly.<br>
<br>
Following the steps in Constraint_U.pdf, I got F_eff = ~0.4408 Ry. When compared to Madsen and Novak's result, the percent error is less then 1 %, |(0.441-0.438)/0.438|*100% = 0.68 %).<br>
<br>
The percent error in your case seems high (20 %):<br>
<br>
F_eff = (4*-0.007129869+5*-0.027686778)/9-(4*(-0.332762453)+5*(-0.333786554))/9-0.43229+0.46699 = 0.349481024<br>
|(0.349-0.438)/0.438|*100% = 20.3 %<br>
<br>
As you can see in the table below, the big differences are coming from your :3DD001 and :3D 001 values for NiO_+.50. So this suggests that the problem is with your NiO_+.50 calculation.<br>
<br>
<table style="border-collapse:collapse;border:none" border="1" cellpadding="0" cellspacing="0">
<tbody>
<tr>
<td style="width:.7in;border:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="67">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
<u></u><u></u></p>
<br>
</td>
<td colspan="2" style="width:153.0pt;border:solid windowtext 1.0pt;border-left:none;padding:0in 5.4pt 0in 5.4pt" valign="top" width="204">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;text-align:center;line-height:normal" align="center">
NiO_+.50</p>
</td>
<td colspan="2" style="width:157.5pt;border:solid windowtext 1.0pt;border-left:none;padding:0in 5.4pt 0in 5.4pt" valign="top" width="210">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;text-align:center;line-height:normal" align="center">
NiO_+.5-1</p>
</td>
</tr>
<tr>
<td style="width:.7in;border:solid windowtext 1.0pt;border-top:none;padding:0in 5.4pt 0in 5.4pt" valign="top" width="67">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
<u></u> <u></u></p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
Mine</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
Yours</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
Mine</p>
</td>
<td style="width:81.0pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="108">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
Yours</p>
</td>
</tr>
<tr>
<td style="width:.7in;border:solid windowtext 1.0pt;border-top:none;padding:0in 5.4pt 0in 5.4pt" valign="top" width="67">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
:FER</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
0.4779683788</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
0.43229</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
0.5182555839</p>
</td>
<td style="width:81.0pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="108">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
0.46699</p>
</td>
</tr>
<tr style="height:4.0pt">
<td style="width:.7in;border:solid windowtext 1.0pt;border-top:none;padding:0in 5.4pt 0in 5.4pt;height:4.0pt" valign="top" width="67">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
:3DD001</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt;height:4.0pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
0.109619395</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt;height:4.0pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
-0.007129869</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt;height:4.0pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
-0.291937436</p>
</td>
<td style="width:81.0pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt;height:4.0pt" valign="top" width="108">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
-0.332762453</p>
</td>
</tr>
<tr>
<td style="width:.7in;border:solid windowtext 1.0pt;border-top:none;padding:0in 5.4pt 0in 5.4pt" valign="top" width="67">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
:3D 001</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
0.126211972</p>
</td>
<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
-0.027686778</p>
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<td style="width:76.5pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="102">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
-0.273539538</p>
</td>
<td style="width:81.0pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;padding:0in 5.4pt 0in 5.4pt" valign="top" width="108">
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:normal">
-0.333786554</p>
</td>
</tr>
</tbody>
</table>
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On 1/4/2015 4:41 AM, Abed Reg wrote:<br>
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<div>Thank you Mr Gavin for your reply and especially for your interesting to my questions.<br>
<br>
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I have fixed the error and there was a problem in the structure file. Now every thing is ok but i didn't find the same results as in the paper of Madsen and novak.<br>
<br>
</div>
My results are as follows:<br>
<br>
</div>
1/ First result<br>
<div><br>
<pre>--- FER -----------
in 1 files:
NiO_+.50.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.43229
--- 3dd001 -----------
in 1 files:
NiO_+.50.scf::3DD001: 3D* -0.007129869 Ry
</pre>
<pre>2/ Second result
</pre>
<pre>--- FER -----------
in 1 files:
NiO_+.50.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.43229
--- 3d -----------
in 1 files:
NiO_+.50.scf::3D 001: 3D -0.027686778 Ry
</pre>
<pre>3/ Third result
--- FER -----------
in 1 files:
NiO_+.5-0.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.46699
--- 3dd001 -----------
in 1 files:
NiO_+.5-0.scf::3DD001: 3D* -0.332762453 Ry
</pre>
<pre>4/ Fourth result
--- FER -----------
in 1 files:
NiO_+.5-0.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.46699
--- 3d -----------
in 1 files:
NiO_+.5-0.scf::3D 001: 3D -0.333786554 Ry
</pre>
<pre>When i have applied the equation i did'nt find the same result as in the paper
</pre>
<pre>My result is U= 0.314 Ry
</pre>
<pre>Then i think i have made mistake but i don't know where?
</pre>
<pre>My best regards
</pre>
<pre>--
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<div><font><span style="color:rgb(0,0,255)">Mr: A.Reggad</span>
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<span style="background-color:rgb(238,238,238)"><span style="color:blue">Laboratoire de Génie Physique</span></span><br>
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<font><span style="color:rgb(0,0,255)">Université Ibn Khaldoun - Tiaret</span><br>
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<div><font><span style="font-family:monospace"><span style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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