<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Menlo;
panose-1:0 0 0 0 0 0 0 0 0 0;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p
{mso-style-priority:99;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 2.0cm 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Min<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The electron count is quite poor. I suggest to reduce EPS_FIT, since the soft basis is quite small, however, this might not solve necessarily your convergence
problem.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>??<br>
<b>Sent:</b> Donnerstag, 5. März 2020 16:57<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:12951] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p><span style="font-family:"Menlo",serif;color:black;background:white">Dear cp2k experts,</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">I am doing the single point calcualtions of 3d transition metal oxide, using all electron GAPW method.</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">When I using preconditioner= FULL_ALL, some cases converge very fast, in several tens of scf cycles, some cases can not converge, the charge distance becoming
constant, like this:</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">grep 'OT CG' waste1/output_75532 |tail</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 21 OT CG 0.18E-11 7.3 0.01617359 -29825.8903476335 1.12E-08</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 23 OT CG 0.15E-12 7.3 0.01617359 -29825.8903476348 -1.27E-09</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 25 OT CG 0.84E-14 7.3 0.01617359 -29825.8903476335 1.25E-09</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 27 OT CG 0.34E-13 7.3 0.01617359 -29825.8903476348 -1.34E-09</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 29 OT CG 0.67E-13 7.3 0.01617359 -29825.8903476331 1.73E-09</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 31 OT CG 0.13E-12 7.3 0.01617359 -29825.8903476329 2.33E-10</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 33 OT CG 0.50E-14 7.3 0.01617359 -29825.8903476336 -6.91E-10</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 35 OT CG 0.10E-13 7.3 0.01617359 -29825.8903476325 1.05E-09</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 37 OT CG 0.40E-13 7.3 0.01617359 -29825.8903476306 1.89E-09</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white"> 39 OT CG 0.16E-12 7.3 0.01617359 -29825.8903476311 -4.33E-10</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">I feel like that it's very strange, because those case have same chemical componment,different space group, all other setup keep the same. (see the attchment)</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">What is the reason ?</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">When I use preconditioner= FULL_KINETIC, both cases get converge, but very slow,(several thousand scf cycles).</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">So it looks like that FULL_ALL can get very fast converge, but sometimes is promatic, how to solve it?</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">Best,</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<p style="font-stretch: normal;min-height: 19px"><span style="font-family:"Menlo",serif"><o:p> </o:p></span></p>
<p style="font-stretch: normal"><span style="font-family:"Menlo",serif;color:black;background:white">Min</span><span style="font-family:"Menlo",serif"><o:p></o:p></span></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</div>
<p class="MsoNormal">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/befac638-36c1-4f8e-9220-c5b2c565a27e%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/befac638-36c1-4f8e-9220-c5b2c565a27e%40googlegroups.com</a>.<o:p></o:p></p>
</div>
</body>
</html>