<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" dir="ltr">
<div id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" dir="ltr">
<p>Dear All,</p>
<p><br>
</p>
<p>Thank you all for your suggestions.</p>
<p><br>
</p>
<p>I am no longer getting the error after increasing the energy cutoff of the wavefunctions to 250.0 Ry, decreasing the smearing to 0.01, and resetting the diagonalization back to davidson.</p>
<p><br>
</p>
<p>I have experimented with varying the starting magnetizations and it consistently converges to a non-magnetic state. However,
<span>M. Kan et al. showed that a ferromagnetic state should exist via DFT (<span>J. Phys. Chem. Lett., <b>2013</b>, <i>4</i> (20), pp 3382–3386). </span></span><span style="font-size: 12pt;">Is this lack of magnetic states in my investigations more likely
a result of not yet discovering a suitable starting magnetization, or could there be another reason such as choice of pseudopotentials?</span></p>
<p><span><span><br>
</span></span></p>
<p><span><span>Thanks again,</span></span></p>
<p><span><span><br>
</span></span></p>
<p><span><span>Lance Kavalsky</span></span></p>
<p><span><span>MASc student</span></span></p>
<p><span><span><br>
</span></span></p>
<p><span><span>Dept. of Materials Science and Engineering</span></span></p>
<p><span><span>University of Toronto</span></span></p>
<p><span><span><br>
</span></span></p>
<p><br>
</p>
<p><br>
</p>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto@impmc.upmc.fr><br>
<b>Sent:</b> Saturday, September 2, 2017 3:48:11 AM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2</font>
<div> </div>
</div>
<div>On 01/09/17 23:04, Lance Kavalsky wrote:<br>
<blockquote type="cite" cite="mid:YQBPR01MB0210FFF1B22679BF8A1A4342AC920@YQBPR01MB0210.CANPRD01.PROD.OUTLOOK.COM">
</blockquote>
<blockquote type="cite" cite="mid:YQBPR01MB0210FFF1B22679BF8A1A4342AC920@YQBPR01MB0210.CANPRD01.PROD.OUTLOOK.COM">
<div id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" dir="ltr">
nspin=2,
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px;">
lda_plus_u=.TRUE.</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px;">
hubbard_U(1)= 3.9</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px;">
starting_magnetization(1)=0.5</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px;">
starting_magnetization(2)=-0.5</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px;">
<br>
</div>
</div>
</blockquote>
I would be that it is the GGA+U correction that is causing problems, not the position of the atoms. Does your calculation converge without the +U? Does it converge wit ha very small +U value?<br>
<br>
I also think, your smearing is a bit large for the number of k-points you have, this should not be a problem for convergence, but can affect the accuracy of your results.<br>
<br>
<blockquote type="cite" cite="mid:YQBPR01MB0210FFF1B22679BF8A1A4342AC920@YQBPR01MB0210.CANPRD01.PROD.OUTLOOK.COM">
<div id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px;">
diagonalization = 'cg'</div>
<br>
</div>
</blockquote>
Don't use CG, it is slow and does not converge "better" than davidson.<br>
<br>
Why does everyone use CG diagonalization first thing when they have the slightest problem? (It is a serious question, if it is in some tutorial somewhere that tutorial needs to be corrected!)<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/" id="LPlnk40813" previewremoved="true">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
--> </div>
</div>
-->
</body>
</html>