<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr">Thanks a lot.<div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 4, 2016 at 1:11 PM, Laurence Marks <span dir="ltr"><<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">You do not need to worry about this - it has little effect on the convergence. It certainly is not connected to the energy change.</p>
<p dir="ltr">If :DIS, :ENE, :MV etc are converged, the energy is reliable within the accuracy of your choice of functional.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" target="_blank">http://MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" target="_blank">www.cfw.org/100-percent</a><br>
Co-Editor, Acta Cryst A<br>
</p><div class="HOEnZb"><div class="h5">
<div class="gmail_quote">On May 4, 2016 05:56, "Yundi Quan" <<a href="mailto:quanyundi@gmail.com" target="_blank">quanyundi@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Hi,
<div>I found the following message in the scf file. I searched the mailinglist and found a thread about it. Is there any reasonw why PWs would automatically change? I put the total energy below. Is the total energy reliable? The first time when the warning
showed up, the total energy changed a lot. Then, total energy gradually converges to -29570.82940380. At one iteration, the warning disppeared. Then, the warning occurred again. But the total energy did not change much. </div>
<div><br>
</div>
<div>"Number of PWs changed, you may want to restart broyden after iteration"<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29571.28242909</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29571.15367043</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.95550242</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.89414525</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.98065230</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29571.13926352</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.86060798</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.84804445</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.84226994</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.83473659</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.83878594</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.83046658</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.83060881</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.83032602</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82944270</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82945687</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.82940380</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82942671</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82943581</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82942536</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82941459</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82941658</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82941966</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82941921</div>
<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -29570.82941692</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.82941778</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.82941909</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.82941767</div>
<div>:ENE : ********** TOTAL ENERGY IN Ry = -29570.82941831</div>
</div>
</div>
</div>
</blockquote></div>
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