<div dir="ltr">
<p style="margin-bottom:0in">Gavin and Professor Marks are right in
saying that you will need more computing resources (MPI a must) if you
finally decide to use a small RMT for O (in my experience only an RMT =
1.1 or smaller works well for O2 dimer's relaxation). That being said, one can use
some workarounds for this problem. The following procedures come handy for
oxides, especially when you are interested in computing cohesive energies and thermodynamic
stability but don't want to use small RMT of O for subsequent calculations involving oxides and their supercells.<br></p>
<p style="margin-bottom:0in"><br>
</p>
<p style="margin-bottom:0in">(1) Compute your own cohesive energy
(will need MPI and small cluster)</p>
<p style="margin-bottom:0in"> (a) first relax an O2
dimer and compute energy of a single O atom using RMT = 1.1 and
RKMAX = 5.5.</p>
<p style="margin-bottom:0in"> (b) work out the cohesive energy
E[cohesive_O_rmt1.1] = E[O2_rmt1.1] – 2 * E [O_atom_rmt1.1]</p>
<p style="margin-bottom:0in"> (c) compute energy of an O atom
with RMT and RKMAX of your choice (e.g. RMT = 1.6 and RKMAX = 8.0);
E [O_atom_rmt1.6]</p>
<p style="margin-bottom:0in"> (d) To get the energy of O2 dimer with
a (imaginary) RMT of 1.6 add the above computed cohesive energy into E [O_atom_rmt1.6]: i.e. E[O2_rmt1.6] = 2* E [O_atom_rmt1.6] +
E[cohesive_O_rmt1.1]</p>
<p style="margin-bottom:0in"><br>
</p>
<p style="margin-bottom:0in">(2) Use an already reported value of
cohesive energy (works fine for small computers)</p>
<p style="margin-bottom:0in"><br>
</p>
<p style="margin-bottom:0in"> (a) Since the cohesive energies of O2
for frequently used XC functionals within WIEN2k are already
available in literature (e.g.
<a href="https://doi.org/10.1103/PhysRevB.75.115131">https://doi.org/10.1103/PhysRevB.75.115131</a>), the energy of O2 dimer with a (imaginary) RMT of 1.6 can be easily had from </p>
<p style="margin-bottom:0in"> E[O2_rmt1.6] = 2* E [O_atom_rmt1.6] +
E[cohesive_O_computed_using_wien]</p>
<p style="margin-bottom:0in"><br>
</p>
<p style="margin-bottom:0in">The above procedures are logical but
do not allow one to play much with the RMT values of O2 dimer
within the muffin-tin model here. I did however perform some tests
with a P2 dimer some time ago and found both the methods to be correct.</p><p style="margin-bottom:0in"><br></p>
<p style="margin-bottom:0in">Best,</p>
<p style="margin-bottom:0in">Alay</p></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 7, 2017 at 7:00 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><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 dir="auto"><br></div><div dir="auto">You need more computing resources.<br><div dir="auto"><br></div><div dir="auto"><br></div><br><div class="gmail_extra" dir="auto"><br><div class="gmail_quote">On Nov 7, 2017 13:46, "chin Sabsu" <<a href="mailto:chinsabsu@yahoo.in" target="_blank">chinsabsu@yahoo.in</a>> wrote:<br type="attribution"><blockquote class="m_-4085396229546510970quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="color:#000;background-color:#fff;font-family:標楷體,dfkai-sb;font-size:16px">
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077">
<div id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7530">
<div style="color:#000;background-color:#fff;font-family:標楷體,dfkai-sb;font-size:16px" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7529">
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3794"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3879">Thank you Sir,</span></div>
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3856"><span><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3878">
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7834"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">runsp_lapw -it gave me an error: foreach. So I am running with runsp_lapw .... script.
<br>
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7754"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989"><br>
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7755"><span id="m_-4085396229546510970m_-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>
</span></div>
</div>
<div class="m_-4085396229546510970m_-5758260668552845483yiv7271746077qtdSeparateBR" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7722">
<br clear="none">
<div dir="ltr" id="m_-4085396229546510970m_-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>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_7999"><br>
</div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_8019">I do not have any good facility.</div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_8020"><br>
</div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yui_3_16_0_ym19_1_1510062214769_8054"><br>
</div>
<div dir="ltr"><br>
</div>
</div>
</div>
</div>
</div>
<div class="m_-4085396229546510970m_-5758260668552845483.yiv7271746077yahoo_quoted">
<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 class="m_-4085396229546510970m_-5758260668552845483qtdSeparateBR"><br>
<br>
</div>
<div class="m_-4085396229546510970m_-5758260668552845483yiv7271746077yqt6058010891" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yqt88106"><div class="m_-4085396229546510970elided-text">
<div dir="ltr"><font size="2" face="Arial">On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br clear="none">
</font></div>
<br clear="none">
<br clear="none">
</div><div class="m_-4085396229546510970m_-5758260668552845483yiv7271746077y_msg_container"><div class="m_-4085396229546510970elided-text">
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077">
<div>
<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="m_-4085396229546510970m_-5758260668552845483yiv7271746077moz-txt-link-freetext" 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=" target="_blank">
https://superuser.com/question<wbr>s/282867/why-does-the-memory-<wbr>usage-in-top-not-add-up</a> ] or a system monitor [
<a rel="nofollow" shape="rect" class="m_-4085396229546510970m_-5758260668552845483yiv7271746077moz-txt-link-freetext" 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=" target="_blank">
https://askubuntu.com/question<wbr>s/29757/what-can-replace-<wbr>system-monitoring-in-the-top-<wbr>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">
</div>
<div><a rel="nofollow" shape="rect" class="m_-4085396229546510970m_-5758260668552845483yiv7271746077moz-txt-link-freetext" 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=" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/pipermail/wien/2017-Novemb<wbr>er/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">
</div>
<div class="m_-4085396229546510970m_-5758260668552845483yiv7271746077yqt9536793389" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yqtfd69824">
<div class="m_-4085396229546510970m_-5758260668552845483yiv7271746077moz-cite-prefix">On 11/6/2017 9:24 AM, chin Sabsu wrote:<br clear="none">
</div>
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:標楷體,dfkai-sb;font-size:16px">
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3836">Thank you Sir,</div>
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3665"><br clear="none">
</div>
<div id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3666"><br clear="none">
</div>
<div dir="ltr" id="m_-4085396229546510970m_-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>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3975"><br clear="none">
</div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3939">7.6 GiB<br clear="none">
</div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3664"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3925">Intel® Core™ i5-3570K CPU @ 3.40GHz × 4
<br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3912"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4038">Intel® Ivybridge Desktop
<br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3977"><span><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4039"><span><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4046"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4049">Dear
</span><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4050">Lyudmila Dobysheva</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4990"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4050"><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4114"><span id="m_-4085396229546510970m_-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="m_-4085396229546510970m_-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">
</div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_3978"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4093"></span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4103"><span><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4109"><span id="m_-4085396229546510970m_-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="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4918"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4774"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4917"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4916"><span id="m_-4085396229546510970m_-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>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4913"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4914"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4915"><span id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">Chin<br clear="none">
</span></div>
</div>
</blockquote>
</div>
</div>
</div>
</div><div class="m_-4085396229546510970quoted-text"><div class="m_-4085396229546510970m_-5758260668552845483yiv7271746077yqt9536793389" id="m_-4085396229546510970m_-5758260668552845483yiv7271746077yqtfd19097">______________________________<wbr>_________________<br clear="none">
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