<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px">My rmt is 1.01 without any reduction.<br><div id="yui_3_16_0_ym19_1_1510062214769_24996"><span></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Tuesday, 7 November 2017 7:31 PM, Laurence Marks <L-marks@northwestern.edu> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv6228356389"><div><div>You do not need want RKMAX 6.5 for O2, because you will need RMTs of about 1.2. 6.0 or 5.75 will be fine. BUT you have to use the same O RMT & RKMAX for the oxide.</div><div><br></div><div>You need more computing resources.<br><div><br></div><div><br></div><br><div class="yiv6228356389gmail_extra"><br><div class="yiv6228356389gmail_quote">On Nov 7, 2017 13:46, "chin Sabsu" <<a rel="nofollow" ymailto="mailto:chinsabsu@yahoo.in" target="_blank" href="mailto:chinsabsu@yahoo.in">chinsabsu@yahoo.in</a>> wrote:<br><blockquote class="yiv6228356389quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7529">
<div id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3794"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3879">Thank you Sir,</span></div>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7834"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">runsp_lapw -it gave me an error: foreach. So I am running with runsp_lapw .... script.
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7754"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989"><br>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7755"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of Wienk page standard RMT for O is 6.5 but it also gave me RKmax
reduced warning.<br>
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<div class="yiv6228356389m_-5758260668552845483yiv7271746077qtdSeparateBR" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7722">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7979">If someone advises me that I can take RKMAX=6 for O2 system then only I can proceed.</div>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_8019">I do not have any good facility.</div>
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<div class="yiv6228356389m_-5758260668552845483yiv7271746077yqt6058010891" id="yiv6228356389m_-5758260668552845483yiv7271746077yqt88106"><div class="yiv6228356389elided-text">
<div dir="ltr"><font size="2" face="Arial">On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <<a rel="nofollow" ymailto="mailto:gsabo@crimson.ua.edu" target="_blank" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br clear="none">
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<div>To make that calculation feasible, it looks like you need a better computing system like a small cluster and mpi.</div>
<div>If ~8 GB is your total RAM, keep in mind that the Linux operating might use around 1 GB. Using top [
<a rel="nofollow" shape="rect" class="yiv6228356389m_-5758260668552845483yiv7271746077moz-txt-link-freetext" target="_blank" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__superuser.com_questions_282867_why-2Ddoes-2Dthe-2Dmemory-2Dusage-2Din-2Dtop-2Dnot-2Dadd-2Dup&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=2O7Uggfs21S8VM2B67fINP9etTQoh-Me6-8d-WyrJSE&e=">
https://superuser.com/ questions/282867/why-does-the- memory-usage-in-top-not-add-up</a> ] or a system monitor [
<a rel="nofollow" shape="rect" class="yiv6228356389m_-5758260668552845483yiv7271746077moz-txt-link-freetext" target="_blank" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__askubuntu.com_questions_29757_what-2Dcan-2Dreplace-2Dsystem-2Dmonitoring-2Din-2Dthe-2Dtop-2Dgnome-2Dpanel-2Din-2Dunity&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=tlxLaeinGiOXOpeuOOsygjJTvXx1krPYykP85S2l1rI&e=">
https://askubuntu.com/ questions/29757/what-can- replace-system-monitoring-in- the-top-gnome-panel-in-unity</a> ], you can check for any unnecessary processes and kill them to try to gain back more "free" memory. Though, while this might help a little with memory,
it likely won't help with the speed issue.</div>
<div>For speed, you likely need mpi or iterative diagonalization. Are using iterative diagonalization (runsp -it) as was mentioned before:<br clear="none">
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<div><a rel="nofollow" shape="rect" class="yiv6228356389m_-5758260668552845483yiv7271746077moz-txt-link-freetext" target="_blank" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2017-2DNovember_027303.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=bYFJI4_QBufzea0m3bDcoKFstJcTfD06rpV4Ou0f7-U&e=">http://zeus.theochem.tuwien. ac.at/pipermail/wien/2017- November/027303.html</a></div>
<div>If none of that helps, it looks like your stuck with doing less accurate calculations using small RKmax values.<br clear="none">
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<div class="yiv6228356389m_-5758260668552845483yiv7271746077moz-cite-prefix">On 11/6/2017 9:24 AM, chin Sabsu wrote:<br clear="none">
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<div id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3836">Thank you Sir,</div>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3698">As per memory test, I got the figure: 46743 it means ~4.5 GB RAM is enough to run the case. But my system is having ~8 GB RAM:</div>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3939">7.6 GiB<br clear="none">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3664"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3925">Intel® Core™ i5-3570K CPU @ 3.40GHz × 4
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3912"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4038">Intel® Ivybridge Desktop
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4046"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4049">Dear
</span><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4050">Lyudmila Dobysheva</span></div>
<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4990"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4050"><br clear="none">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4114"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4115">I increase
</span>NMATMAX upto45000 and NUME at 10000. At this value, it gave me lapw1 error while at
<span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4365"></span>NMATMAX (NUME)=35000(8000) it taking too much time and even after three hrs lapw1 is running.<br clear="none">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3978"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4093"></span></div>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4109"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">I want to keep consistent RKMAX with the literature. Otherwise, my job is to calculate the thermodynamic stability and for the
same, I need the cohessive energy of O also.</span></div>
<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4918"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4774"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4917"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4916"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what should I do to run this O2 system?</span></div>
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<div dir="ltr" id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4915"><span id="yiv6228356389m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">Chin<br clear="none">
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</div><div class="yiv6228356389quoted-text"><div class="yiv6228356389m_-5758260668552845483yiv7271746077yqt9536793389" id="yiv6228356389m_-5758260668552845483yiv7271746077yqtfd19097">______________________________ _________________<br clear="none">
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