<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">This is not trivial. It also may not work; you can only reduce the spin state if there is a true local minimum, otherwise it will pop out of the state. Two approaches, which can be combined:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">1) Use runfsm_lapw</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">For this:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">a) Save your previous calculation</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">b) Read <i style=""><b>carefully</b> the documentation.</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">c) Use runfsm_lapw -m XX as appropriate. runfsm will accept -orb.</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style=""><br></i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">2) Change the spin</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">a) Save your previous calculation</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">b) Read <b>carefully</b> the documentation for lstart, and understand the case.inst file.</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">c) Run some simple cases (e.g. Cr metal) where you vary the initial spin state in case.inst, so you understand.</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">d) In your previous calculation, do "x dstart -super ; x dstart -super -up ; x dstart -super -dn"</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">e) Carefully edit case.inst so you change the spin on (for your case) the Eu atom</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">f) Do "x lstart"</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">g) Do "clmextrapol ; clmextrapol -up ; clmextrapol -dn"</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style=""><br></i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">You will have shifted the spin by the difference between your old and new case.inst. Now run runfsm_lapw or runsp_lapw. (You may need to delete the old case.dmat**) The spin may go back to what it was, in which case what you are trying to do is physically incorrect.</i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style=""><br></i></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><i style="">N.B., there is a third "better" method using constraints in mixer. I am mulling over adding this to the next release if I have time. So far the only feedback I received was that this would not be that significant an addition; maybe others would like to give their opinion.</i></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Oct 6, 2018 at 12:54 PM Dinesh Yadav <<a href="mailto:yadavdk072@gmail.com">yadavdk072@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear WIEN2k experts and users,</div>
<div> I want to vary spin magnetic moment of individual atoms with changing in
<br>
</div>
<div>case.dmatup/dn files. For now, I want to perform on EuTiO3. In GGA calculation spin mag. moment of Eu=6.68</div>
<div>But I want to reduce magnetic moment of Eu by 2 by GGA+U calculations.</div>
<div>What should I do?</div>
<div>How to edit case.dmatup/dn files for desired moment?</div>
<div>case.dmatup/dn and case.scfdmup/dn are appended below respectively;</div>
<div><br>
</div>
<div>Anyone can Kindly help me.</div>
<div>Thanks in advance !!</div>
<div><br>
</div>
<div>case.dmatup:</div>
<div> 1 atom density matrix<br>
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br>
9.65529425E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 9.19036007E-01 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 2.75998613E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
9.57972051E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.46347865E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 9.76865431E-01 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
9.57972051E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 2.75998613E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 9.19036007E-01 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
9.65529425E-01 0.00000000E+00<br>
2 atom density matrix<br>
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br>
1.48038801E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.86922705E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 1.29346543E-01 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.66731060E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 1.29346543E-01 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
1.86922705E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.48038801E-01 0.00000000E+00</div>
<div><br>
</div>
<div>case.dmatdn:</div>
<div> 1 atom density matrix<br>
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br>
2.74084307E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
-1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 3.34319867E-03 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 1.64228967E-03 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
3.63870114E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
-1.73869512E-03 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 1.39405544E-03 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
-1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
3.63870114E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 1.64228967E-03 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 3.34319867E-03 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
-1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
2.74084307E-03 0.00000000E+00<br>
2 atom density matrix<br>
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br>
1.19798713E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
4.36955963E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 7.61031131E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.63494319E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 7.61031131E-02 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00<br>
4.36955963E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
1.19798713E-01 0.00000000E+00</div>
<div><br>
</div>
<div>case.scfdmup:</div>
<div> Density matrix UPUP block, real part. L= 3<br>
0.96542 0.00000 -0.00000 -0.00000 0.01470 -0.00000 -0.00000<br>
0.00000 0.91885 -0.00000 -0.00000 -0.00000 0.02758 0.00000<br>
0.00000 -0.00000 0.95782 -0.00000 0.00000 0.00000 0.01470<br>
-0.00000 0.00000 -0.00000 0.97681 0.00000 0.00000 0.00000<br>
0.01470 -0.00000 0.00000 0.00000 0.95782 0.00000 0.00000<br>
-0.00000 0.02758 0.00000 -0.00000 0.00000 0.91885 -0.00000<br>
-0.00000 0.00000 0.01470 0.00000 -0.00000 -0.00000 0.96542<br>
Density matrix, imag part<br>
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000<br>
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000<br>
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000<br>
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000<br>
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000<br>
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000<br>
<br>
:TRA001: TRACE of UPUP MATRIX= 6.66100 0.00000<br>
:POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 -0.00000<br>
<br>
<br>
<br>
:ORB001: ORBITAL MOMENT: 0.00000 0.00000 -0.00000 PROJECTION ON M -0.00000<br>
:SPI001: SPIN MOMENT: -0.00000 0.00000 -6.66100 PROJECTION ON M -6.66100<br>
Density matrix UPUP block, real part. L= 2<br>
0.14814 0.00000 0.00000 0.00000 0.01858<br>
0.00000 0.12956 -0.00000 0.00000 -0.00000<br>
-0.00000 -0.00000 0.16672 0.00000 -0.00000<br>
0.00000 0.00000 0.00000 0.12956 -0.00000<br>
0.01858 -0.00000 0.00000 -0.00000 0.14814<br>
Density matrix, imag part<br>
0.00000 0.00000 -0.00000 -0.00000 0.00000<br>
0.00000 -0.00000 -0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000 0.00000 -0.00000<br>
0.00000 -0.00000 -0.00000 0.00000 0.00000<br>
-0.00000 -0.00000 0.00000 0.00000 -0.00000<br>
<br>
:TRA002: TRACE of UPUP MATRIX= 0.72212 0.00000<br>
:POM002UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000<br>
<br>
<br>
<br>
:ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000<br>
:SPI002: SPIN MOMENT: -0.00000 0.00000 -0.72212 PROJECTION ON M -0.72212</div>
<div><br>
</div>
<div>case.scfdmdn:</div>
<div> Density matrix UPUP block, real part. L= 3<br>
0.00275 0.00000 -0.00000 0.00000 -0.00175 -0.00000 -0.00000<br>
0.00000 0.00336 0.00000 0.00000 -0.00000 0.00165 0.00000<br>
0.00000 0.00000 0.00365 0.00000 -0.00000 0.00000 -0.00175<br>
0.00000 0.00000 0.00000 0.00140 -0.00000 0.00000 -0.00000<br>
-0.00175 -0.00000 -0.00000 -0.00000 0.00365 -0.00000 0.00000<br>
-0.00000 0.00165 0.00000 0.00000 -0.00000 0.00336 -0.00000<br>
-0.00000 0.00000 -0.00175 -0.00000 -0.00000 -0.00000 0.00275<br>
Density matrix, imag part<br>
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000<br>
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000<br>
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000<br>
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000<br>
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000<br>
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000<br>
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000<br>
<br>
:TRA001: TRACE of UPUP MATRIX= 0.02092 0.00000<br>
:POM001UP ORBITAL MOMENT in global orthog. system= -0.00000 -0.00000 -0.00000<br>
<br>
<br>
<br>
:ORB001: ORBITAL MOMENT: -0.00000 -0.00000 -0.00000 PROJECTION ON M -0.00000<br>
:SPI001: SPIN MOMENT: -0.00000 0.00000 -0.02092 PROJECTION ON M -0.02092<br>
Density matrix UPUP block, real part. L= 2<br>
0.11976 0.00000 -0.00000 -0.00000 0.04373<br>
0.00000 0.07603 -0.00000 -0.00000 0.00000<br>
0.00000 -0.00000 0.16350 0.00000 0.00000<br>
-0.00000 -0.00000 0.00000 0.07603 -0.00000<br>
0.04373 0.00000 -0.00000 -0.00000 0.11976<br>
Density matrix, imag part<br>
-0.00000 0.00000 -0.00000 -0.00000 0.00000<br>
-0.00000 -0.00000 -0.00000 -0.00000 0.00000<br>
0.00000 0.00000 0.00000 0.00000 -0.00000<br>
0.00000 0.00000 -0.00000 0.00000 -0.00000<br>
-0.00000 -0.00000 0.00000 0.00000 0.00000<br>
<br>
:TRA002: TRACE of UPUP MATRIX= 0.55509 0.00000<br>
:POM002UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000<br>
<br>
<br>
<br>
:ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000<br>
:SPI002: SPIN MOMENT: -0.00000 0.00000 -0.55509 PROJECTION ON M -0.55509</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Regards,</div>
<div>Dinesh yadav</div>
<div>Central Department of Physics,</div>
<div>Tribhuvan University, Kathmandu.<br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>