<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1509984644275_9253" dir="ltr">In addition to the last email. I see a strange warning: <font id="yui_3_16_0_ym19_1_1509984644275_9192" face="Times New Roman">"WARNING: VX .gt. +1.0". I used PBE (As it is mentioned that for complex cases we can do initialization with GGA and the scf can be continued with PBESol). Is this harmful? <br></font></div><div id="yui_3_16_0_ym19_1_1509984644275_9254"><font id="yui_3_16_0_ym19_1_1509984644275_9192" face="Times New Roman"><br></font></div><div id="yui_3_16_0_ym19_1_1509984644275_9291"><font id="yui_3_16_0_ym19_1_1509984644275_9192" face="Times New Roman"><br></font></div><div id="yui_3_16_0_ym19_1_1509984644275_9160"><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 Monday, 6 November 2017 9:54 PM, chin Sabsu <chinsabsu@yahoo.in> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv8686922430"><div><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;"><div id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3836">Thank you Sir,</div><div id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3665"><br clear="none"></div><div id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3666"><br clear="none"></div><div dir="ltr" id="yiv8686922430yui_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="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3975"> <br clear="none"></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3939">7.6 GiB<br clear="none"></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3664"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3925">Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 <br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3912"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4038">Intel® Ivybridge Desktop <br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3977"><span><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4039"><span><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4046"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4049">Dear </span><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4050">Lyudmila Dobysheva</span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4990"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4050"><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4114"><span id="yiv8686922430yui_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="yiv8686922430yui_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="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3978"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4093"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4103"><span><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4109"><span id="yiv8686922430yui_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="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4918"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4774"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4917"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4916"><span id="yiv8686922430yui_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="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4913"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4914"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4915"><span id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4508">Chin<br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_4110"><span><br clear="none"></span></div><div dir="ltr" id="yiv8686922430yui_3_16_0_ym19_1_1509984644275_3854"><span></span></div> <div class="yiv8686922430qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv8686922430yahoo_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 class="yiv8686922430yqt1030257880" id="yiv8686922430yqt99070"><div dir="ltr"><font size="2" face="Arial"> On Monday, 6 November 2017 6:56 PM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv8686922430y_msg_container"><div id="yiv8686922430">
<div>
<div><font face="Times New Roman">As mentioned, you can keep increasing
NMATMAX until the "WARNING: RKmax reduced due to NMATMAX"
message goes away.</font></div>
<div><font face="Times New Roman">However, a trick I found, is to use
"x lapw1 -nmat_only":</font></div>
<div><font face="Times New Roman"><a rel="nofollow" shape="rect" class="yiv8686922430moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html</a><br clear="none">
</font></div>
<div><font face="Times New Roman">Although, keep in mind that the
value you set for NMATMAX depends on the amount of physical free
RAM your computer has, which is why it is best to set a value
corresponding to less than the maximum amount of RAM your system
has. If you set it higher than the amount free memory, you
might start getting virtual memory errors or you calculation
might become very very slow when your system tries to compensate
for the lack of fast RAM by caching memory to the slow hard disk
drive.<br clear="none">
</font></div>
<div class="yiv8686922430moz-cite-prefix">On 11/6/2017 3:41 AM, Lyudmila
Dobysheva wrote:<br clear="none">
</div>
<blockquote type="cite">
<blockquote type="cite">
<pre> 6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu <a rel="nofollow" shape="rect" class="yiv8686922430moz-txt-link-rfc2396E" ymailto="mailto:chinsabsu@yahoo.in" target="_blank" href="mailto:chinsabsu@yahoo.in"><chinsabsu@yahoo.in></a>:
Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000) and the output is:
:RKM : MATRIX SIZE 24995LOs: 10 RKM= 5.68 WEIGHT= 1.00 PGR:
Original RKMAX was 7.0 with NMATMAX (NUM) was 19000 (6000) and the output is:
:RKM : MATRIX SIZE 18985LOs: 10 RKM= 5.18 WEIGHT= 1.00 PGR:
</pre>
</blockquote>
<pre>So you can see that rkm is actually increasing with your nmatmax. Either reduce rkmax or further increase the parameter.
</pre>
<blockquote type="cite">
<pre>On Monday, 6 November 2017 12:22 AM, chin Sabsu <a rel="nofollow" shape="rect" class="yiv8686922430moz-txt-link-rfc2396E" ymailto="mailto:chinsabsu@yahoo.in" target="_blank" href="mailto:chinsabsu@yahoo.in"><chinsabsu@yahoo.in></a> wrote:
Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1.
I am getting the error: :WARN : WARNING: RKmax reduced due to NMATMAX
After scratching the mailing list I supposed to overcome this issue if I increase NMATMAX and NUM value but it also not helpful.
My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 (8000) but still getting the same warning.
Please help me.
Cell size is 15Ang x 18 Ang with one k-point.
Thanks in Advance!
Regards
Chin
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</pre>
</blockquote>
<pre>Lyudmila
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</pre>
</blockquote>
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