<div dir="ltr">You have to be careful about semantics (language) here. In the user guide -cc and -ec are referred to as "Charge Convergence" and "Energy Convergence", but they could better be written as "Charge Consistency" and "Energy Consistency". The scf iteration will continue until neither changes, i.e. they are both consistent from one iteration to the next.<div><br></div><div>If you want to converge the charge and energy (or magnetic moment), then you need to look at the technical parameters in particular the number of k-points as well as the oversampling in case.in0. You may also need to increase RKMAX if you want a converged absolute energy. (Of course accuracy is another thing as has been mentioned on this list before, and depends upon the functional.)</div><div><br></div><div>Realistically, you have zero magnetic moment in your calculations. Be humane to electrons: don't worry about the last couple of digits!</div><div><br></div><div>(N.B., Peter just emailed a similar response.)</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 23, 2018 at 8:40 AM, Rui Costa <span dir="ltr"><<a href="mailto:ruicosta.r15@gmail.com" target="_blank">ruicosta.r15@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Dear wien2k users,
<div><br>
</div>
<div>Can I converge simulations to the last decimal place in the magnetic moments? Or do the numerical errors stop me from achieving such accuracy?</div>
<div><br>
</div>
<div>For example, I have made a calculation with -cc 0.000 001 but i get:</div>
<div><br>
</div>
<div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00013</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00014</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00015</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00017</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00018</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00019</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00021</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00024</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00026</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00028</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00030</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00032</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00034</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00035</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00039</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00059</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00094</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00108</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00106</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00040</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00010</font></div>
<div><font face="monospace, monospace">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00014</font></div>
</div>
<div><br>
</div>
<div>From the evolution <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">I
would say that it is converged to the second last but I </span>really be sure that the magnetization is converged to the last decimal place. So my next step would be to run the simulation with -cc 0.000 000 1 until I achieve a smooth convergence.</div>
<div><br>
</div>
<div>Additionally, is it possible to display more decimal places in the .scf file?</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Rui Costa.</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</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>
</div>