<div dir="ltr">Why do you state that Wien2k is wrong? <div><br></div><div><div>What you really should be saying is that you got different results. </div><div><br></div><div>If you read that paper carefully, you will see that they state "<font face="helvetica neue, helvetica, roboto, arial, sans-serif"><span style="font-size:14px">The occupancy of the minority 4f orbitals was chosen to yield an in-plane orbital moment of almost 3μB." Did you pick the same occupancy? Did you explore the different orbital occupancy states to see which was lowest in energy?</span></font></div><div><font face="helvetica neue, helvetica, roboto, arial, sans-serif"><span style="font-size:14px"><br></span></font></div><div><font face="helvetica neue, helvetica, roboto, arial, sans-serif"><span style="font-size:14px">Particularly for 4f states, but others as well, there can be multiple spin/orbital states and it is easy to be trapped in one which may be higher in energy (or not).</span></font></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Dec 5, 2016 at 12:10 PM, Guo-ping Zhang <span dir="ltr"><<a href="mailto:gpzhang@femto.indstate.edu" target="_blank">gpzhang@femto.indstate.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Prof. Blaba and Wien2k developers,<br>
<br>
Thank you very much for your prior help.<br>
<br>
Recently, I was testing whether Wien2k can compute Tb metal's spin and<br>
orbital moments correctly, but unsuccessful. I follow the paper by<br>
Dobrich et al. PRB 76, 035123 (2007). The correct spin moment should be<br>
around 6 uB and orbital 3 uB, but Wien gave spin moment of 11.72562 uB/2<br>
which is close to 6 uB (which is OK), and the orbital moment of 1.43494 uB<br>
(:ORB001), which is too small. My RKmax is 9.52. I include 4f in the<br>
valence, (case.in1: 3 0.30 0.005 CONT 1 ). I also checked my<br>
case.inst. It looks also fine.<br>
Tb<br>
Xe 4<br>
4, 3,3.0 N<br>
4, 3,1.0 N<br>
4,-4,4.0 N<br>
4,-4,0.0 N<br>
5, 2,1.0 N<br>
5, 2,0.0 N<br>
6,-1,1.0 N<br>
6,-1,1.0 N<br>
****<br>
**** END of input (instgen_lapw)<br>
<br>
In case.scf the number of electrons (:NOE) is consistently 38. This is<br>
also correct. What is even strange is that the results do not change by<br>
adding +U option or not.<br>
<br>
+U results<br>
:ORB001: ORBITAL MOMENT: 0.72713 -1.25942 0.00000 PROJECTION ON M 1.45428<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 11.65626<br>
<br>
U=0 results<br>
:ORB001: ORBITAL MOMENT: 0.71746 -1.24270 0.00000 PROJECTION ON M 1.43494<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 11.72562<br>
<br>
<br>
I have attached my structure file in case you want to test it youself.<br>
<br>
I can not figure out why wien did this all incorrect.<br>
<br>
Any help is greatly appreciated.<br>
<br>
Best regards,<br>
<br>
Guoping<br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div 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>
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