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<div class="moz-cite-prefix">Probably, you cannot get the 'same'
result (just something close to it).<br>
<br>
Madsen and Novak got F_eff = 0.438 Ry [ <a
class="moz-txt-link-freetext"
href="http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf">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
class="moz-txt-link-freetext"
href="http://www.wien2k.at/reg_user/updates/">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 class="MsoTableGrid"
style="border-collapse:collapse;mso-table-layout-alt:fixed;border:none;
mso-border-alt:solid windowtext
.5pt;mso-yfti-tbllook:1184;mso-padding-alt: 0in 5.4pt 0in 5.4pt"
border="1" cellpadding="0" cellspacing="0">
<tbody>
<tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes">
<td style="width:.7in;border:solid windowtext 1.0pt;
mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in
5.4pt" valign="top" width="67">
<p class="MsoNormal"
style="margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal"><o:p></o:p></p>
<br>
</td>
<td colspan="2" style="width:153.0pt;border:solid windowtext
1.0pt; border-left:none;mso-border-left-alt:solid
windowtext .5pt;mso-border-alt: solid windowtext
.5pt;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;mso-border-left-alt:solid
windowtext .5pt;mso-border-alt: solid windowtext
.5pt;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 style="mso-yfti-irow:1">
<td style="width:.7in;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext
.5pt;mso-border-alt:solid windowtext .5pt; padding:0in
5.4pt 0in 5.4pt" valign="top" width="67">
<p class="MsoNormal"
style="margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal"><o:p> </o:p></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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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 style="mso-yfti-irow:2">
<td style="width:.7in;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext
.5pt;mso-border-alt:solid windowtext .5pt; 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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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="mso-yfti-irow:3;height:4.0pt">
<td style="width:.7in;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext
.5pt;mso-border-alt:solid windowtext .5pt; 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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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 style="mso-yfti-irow:4;mso-yfti-lastrow:yes">
<td style="width:.7in;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext
.5pt;mso-border-alt:solid windowtext .5pt; 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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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>
</td>
<td style="width:76.5pt;border-top:none;border-left:
none;border-bottom:solid windowtext
1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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;
mso-border-top-alt:solid windowtext
.5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;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>
<br>
On 1/4/2015 4:41 AM, Abed Reg wrote:<br>
</div>
<blockquote
cite="mid:CAAD-0TkF2cOzj5Z07h_hj40_TDP_6yhMKZb=25UKLa1-_swo-A@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>Thank you Mr Gavin for your reply and especially for
your interesting to my questions.<br>
<br>
</div>
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>--
</pre>
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<div><font><span
style="color:rgb(0,0,255)">Mr:
A.Reggad</span>
<br>
<span
style="background-color:rgb(238,238,238)"><span
style="color:blue">Laboratoire de Génie Physique</span></span><br>
</font></div>
<font><span
style="color:rgb(0,0,255)">Université
Ibn Khaldoun -
Tiaret</span><br>
</font></div>
<div><font><span
style="font-family:monospace"><span
style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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