<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">What you sent shows that the magnetic moments are "Walking". They were <span style="white-space:pre-wrap">3.77 at the start of what you sent, and are starting to converge to 3.74 at the end. :FER shows similar behavior. This is <b>not</b> oscillation -- do not just look at :DIS and :ENE.</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><span style="white-space:pre-wrap"><br></span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><span style="white-space:pre-wrap">HDLO are described in the user guide but not in any detail. (Note to Peter, something more specific would be useful). As a simple example for just one atom in case.in1, below I added a HDLO for the d level:</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><span style="white-space:pre-wrap"><br></span></div><div class="gmail_default"><font color="#000000"><span style="white-space:pre-wrap"> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.0000 CONT 1
0 -7.77 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -4.80 0.0001 STOP 1
2 0.30 0.0010 CONT 1</span></font><span style="color:rgb(0,0,0);font-family:verdana,sans-serif;white-space:pre-wrap">
</span></div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"> </span>2<span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"> 0.30 0.0000 CONT 2 << Added HDLO here</span><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"> </span></div><div dir="ltr"><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Don't just copy this, read the UG.</span></div><div dir="ltr"><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">N.B., changing to TEMPS might help as well (crossing email from Peter). I suggest TEMPS, as TEMP is problematic with the PORT minimizer (it is OK with MSR1a). Reduce the temperature to 0.0018 (room temperature) or switch to TETRA when it is converged.</span></div><div dir="ltr"><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"> </span><br><div class="gmail_quote"><div dir="ltr">On Mon, Nov 5, 2018 at 8:52 AM Kefeng wang <<a href="mailto:wangkf80@gmail.com">wangkf80@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div dir="ltr"><span class="gmail-m_-7749586473019426399gmail-im" style="color:rgb(80,0,80)">
<pre style="white-space:pre-wrap;font-size:14px;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Dear Professor Laurence Marks,</font></pre>
<pre style="white-space:pre-wrap;font-size:14px;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></pre>
<pre style="white-space:pre-wrap;font-size:14px;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Thanks a lot for your great suggestions. I use runsp to perform the calculations. In additon, could you kindly tell me where I can get the information for HDLO?</font></pre>
<pre style="white-space:pre-wrap;font-size:14px;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></pre>
<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><br></pre>
</span>
<pre style="white-space:pre-wrap;font-size:14px;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><span style="color:rgb(34,34,34);font-size:small;white-space:normal"><font face="arial, helvetica, sans-serif">Moments for spin-up Ho for the last 20 cycles are as follows:</font></span></pre>
<span class="gmail-m_-7749586473019426399gmail-im" style="color:rgb(80,0,80)">
<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.77299
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.76265
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75577
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75164
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75338
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75128
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75945
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75596
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75285
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75474
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75939
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75724
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75283
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74206
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74114
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74064
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74125
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74089
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74351
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74294</span></font></pre>
<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px"><br></span></font></pre>
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<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">What can we get from that? I am confused. Due to the limit of the size of mail, I will show the change of Fermi energy in the next mail.</span></font></pre>
<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px"><br></span></font></pre>
<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">Best,</span></font></pre>
<pre style="white-space:pre-wrap;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">Wang</span></font></pre><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0.8ex;border-left:1px solid rgb(204,204,204);border-right:1px solid rgb(204,204,204);padding-left:1ex;padding-right:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="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></div></div>