<div dir="ltr"><div>Thank you Prof Fecher and <span style="font-size:12.8px">Dobysheva for quick reply</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Yes, </span><span style="font-size:12.8px">have 2 different MMI with opposite sign and the total moment is vanishing:</span></div><div><span style="font-size:12.8px">ENE: -4203.54292098</span></div><div><span style="font-size:12.8px">MMTOT: 0.00000</span></div><div><span style="font-size:12.8px">MMI001: </span><span style="font-size:12.8px">1.22740</span></div><div><span style="font-size:12.8px">MMI002: -1.22701</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">But these are not in accordance with the exercise 5 mentioned at </span></div><div><span style="font-size:12.8px">I was trying to reproduce the results as mentioned in exercise 5</span></div><div><span style="font-size:12.8px"><a href="http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf" target="_blank">http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf</a></span><br></div><div><br></div><div>I got almost same ENE and MMI but not in agreement with reporthed in avove link (exc. - 5).</div><div>Where I am doing mistack??</div><div><br></div><div>I am using lates version of Wien2k and latest version of MKL+ifort on Lanovo laptop.</div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">***************************************************************************************</span></div><div><span style="font-size:12.8px">It was mentioned in UG at page no 46 in </span>4.5.4</div><div><span style="font-size:12.8px">that if we flip our spin in case.inst then we can run a simple runsp_lapw calculation for AFM calculation and following it I flipped spin in *.inst and proceeded with simple runsp_lapw -cc 0.001 -NI command.</span></div><div><span style="font-size:12.8px">and got the results mentioned above.</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Now I tried in addition to previous procedure (fliped spins in Cr.inst, SP-yes, AFM-yes and </span><span style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(255,169,169)">inclmcopy</span></div><div>file was generated. Then I runafm_lapw -cc 0.001 -NI</div><div><br></div><div>ENE: -4203.54292480</div><div><div><span style="font-size:12.8px">MMTOT: 0.00000</span></div><div><span style="font-size:12.8px">MMI001: 1.22580</span></div><div><span style="font-size:12.8px">MMI002: -1.22580</span></div></div><div class="gmail_extra"><br></div><div class="gmail_extra">****************</div><div class="gmail_extra">Now we that the difference in energy is in last three digit and in MMI at third digit after point for both procedures.</div><div class="gmail_extra">But according to "UG <span style="font-size:12.8px">page no 46 in </span>4.5.4" both should be same. This minor difference indicates any problem??</div><div class="gmail_extra"><br></div><div class="gmail_extra">Sincerely</div><div class="gmail_extra">Bhamu<br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br><b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>Dr. K. C. Bhamu<br><span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9782911977</span></b></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Oct 9, 2015 at 3:26 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">for AFM you should have 2 different MMI with opposite sign and the total moment has to vanish.<br>
e.g.:<br>
--- MMT -----------<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00001<br>
<br>
--- atom dependend parameter MMI -----------<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.39907<br>
...<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = -1.39907<br>
<br>
<br>
if you have MMI equal to ZERO then you do not have a magnetic solution et all, or what does it mean "a FM calculation" with Zero moment<br>
<br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Dr. K. C. Bhamu [<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>]<br>
Gesendet: Freitag, 9. Oktober 2015 11:42<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] not reproducing MM in Cr<br>
<br>
Dear Prof Blaha and others<br>
<br>
I tried to reproduce MMI001 in case of AFM calculation using Cr atom example but I could not reproduced it.<br>
What I followed is<br>
initialized with: spin defined in Case.inst as up and down: 5000k points, shift in k mesh, sp calculation-yes, AFM calculation-No. Then runsp_lapw -cc 0.001 -NI<br>
<br>
Sample of Cr.inst is listed below and Cr.struct file is attached<br>
<br>
Cr<br>
Ar 3<br>
3, 2,2.0 N<br>
3, 2,2.0 N<br>
3,-3,1.0 N<br>
3,-3,0.0 N<br>
4,-1,1.0 N<br>
4,-1,0.0 N<br>
Cr<br>
Ar 3<br>
3, 2,2.0 N<br>
3, 2,2.0 N<br>
3,-3,0.0 N<br>
3,-3,1.0 N<br>
4,-1,0.0 N<br>
4,-1,1.0 N<br>
****<br>
**** END of input (instgen_lapw)<br>
<br>
For AFM calculation:<br>
ENE: -4203.54297869<br>
MMI001: 1.22743<br>
<br>
For FM calculation I got reasonable results :<br>
I got ENE -2101.76760659<br>
MMI 0.000<br>
<br>
Sincerely<br>
------------------------------------------------<br>
Dr. K. C. Bhamu<br>
(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
Department of Physics<br>
Goa University, Goa-403 206<br>
India<br>
Mob. No. +91-9782911977<br>
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</blockquote></div><br></div></div>