<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Did you reduce the RMTs? Until you do I expect GIGO.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 24, 2019 at 2:28 PM Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il">zanov@post.bgu.ac.il</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="rtl"><span></span>
<p style="margin-bottom:0in;line-height:100%;background:none 0% 0% repeat scroll rgb(255,255,255)">
<font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">Dear all Wien2k users</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%">Finally I used <font color="#222222">
<font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">HDLOs for f and
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">d electrons, lvns=6,
</span></font></font></font><font color="#000000"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">TEMPS 0.002</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">as L.Marks mentioned.
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">RMT*Kmax=8.5 as before.</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">case.in1:</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><span style="text-decoration:none">WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)</span></p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">8.50 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">0 0.30 0.0000 CONT 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">0 -2.95 0.0001 STOP 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">1 0.30 0.0000 CONT 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">1 -1.48 0.0010 CONT 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">3 0.30 0.0010 CONT 2</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">2 0.30 0.0010 CONT 2</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">0 0.30 0.0000 CONT 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">0 -2.95 0.0001 STOP 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">1 0.30 0.0000 CONT 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">1 -1.48 0.0010 CONT 1</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">3 0.30 0.0010 CONT 2</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">2 0.30 0.0010 CONT 2</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">K-VECTORS FROM UNIT:4 -9.0 1.5 117 emin / de (emax=Ef+de) / nband</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal"><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__case.in&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=3YNmOiqug5l1WeudxVxiJR1Z7y6mzREciQsTTIoIEZI&e=" target="_blank">case.in</a></span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">2</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">:</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">TOT (TOT,FOR,QTL,EFG,FERMI)</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">-12.0 56.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">TEMPS 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval)</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">0 0 2 0 4 0 4 3 6 0 6 3 6 6</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">0 0 2 0 3 3 4 0 5 3 6 0 6 6</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">12.00 GMAX</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">NOFILE FILE/NOFILE write recprlist</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">I’ve started from stracth and
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">used
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">1000 k-points (</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">81
IBZ</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">).
</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">I didn’t use</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">
-it </span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">etc.</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">ec 0.0001 and cc 0.0001.</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">It converged rather fast
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">after
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">1.5 hr
</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">after running</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">
170 cycles.</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">But I got *WARNING** TOTAL ENERGY IN Ry = -77040.36606788</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">Looking at case.scf I saw:</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none">:WARN : QTL-B value eq. 4.32 in Band of energy 0.57054 ATOM= 1 L= 3</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">:WARN : You should change the E-parameter for this atom and L-value
in case.in1</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none"><br>
</p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">So I have to change “</span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">E-parameter“
and “L-value” in case.in1. </span></font></font></font><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">I can do trail and error, but if someone have hint on direction I would
be happy to hear. Could it be other parameter?</span></font></font></font></p>
<p style="margin-bottom:0in;line-height:100%;text-decoration:none"><font color="#222222"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span style="font-weight:normal">Victor</span></font></font></font></p>
</div>
<br>
<div class="gmail_quote">
<div dir="rtl" class="gmail-m_1041140856142937799gmail_attr">בתאריך יום א׳, 20 בינו׳ 2019 ב-20:01 מאת Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
I disagree with Lauries point: Eventually I want to do even an <br>
"unphysical" calculation, of course it might be you have to pay a price <br>
for it, because this unphysical model as eg. a spike in the DOS at EF. <br>
And mixer should lead to convergence, but sometimes has problems <br>
(Lauries mixer is still one of the big advantages of WIEN2k. I know <br>
other codes, which would not be able to converge a 5f system at all).<br>
<br>
In any case, put a HDLO (5f) and increase LVNS=6 first.<br>
<br>
Most importantly: why are you starting from scratch when doing the <br>
k-mesh tests. This is very error prone and in particular burns cpu-hours <br>
completely unnecessarily.<br>
<br>
One of my main "advises" is always: do an init_lapw only ONCE ! (except <br>
you have to change spheres).<br>
<br>
You will get much better internal convergence when you continue using <br>
the previous calculation:<br>
<br>
loop:<br>
runsp ....<br>
save XXX-k-points<br>
x kgen (increase the mesh always at least by a factor of 2 (maybe even 4).<br>
goto loop<br>
<br>
I'm not so much surprised about the k-mesh for a magnetic 5d-element <br>
calculation. I start with 10000 k-points for every metallic spd-element <br>
and test it with 50000 k. You may need 100 000 or even more. (optics for <br>
fcc Al is not fully converged with 1 000 000 k-points !). It does not <br>
cost much cpu, since you should start with a nearly converged calculation.<br>
<br>
Your :DIS is still quite large, try to bring it below 0.0001<br>
<br>
You can try TEMPS 0.002 as Laurence advised. This will most likely <br>
improve convergence, but most likely also reduce MMT a little bit, which <br>
is ok when you compare with room temp experiments, but not for 4k <br>
measurements ...<br>
<br>
<br>
<br>
Am 20.01.2019 um 17:50 schrieb Laurence Marks:<br>
> Sorry Fabien, I am dubious that k-points is the issue, I suspect a bad <br>
> model.<br>
> <br>
> Let me explain, repeating some things I have said before or are in the <br>
> mixer notes albeit perhaps buried.<br>
> <br>
> An "easy" assumption that many people make is that dft problems are well <br>
> posed, so have "simple" fixed-point solutions. In fact this is not true. <br>
> In reality dft problems have stacks of numerical issues which leads to <br>
> "noise". You can think about this in terms of finding the minimum of <br>
> "F(x) = x*x + Constant*Noise(x)" where Noise(x) is some randomly <br>
> generated noise. The larger Constant is, the larger the deviation is <br>
> from x=0 of the apparent minimum. Averaging over more k-points may <br>
> reduce Constant, but often in my experience does relatively little.<br>
> <br>
> A symptom of noise is poor convergence -- which is clearly what is <br>
> occurring here.<br>
> <br>
> If you improve the convergence rate you will reduce the noise. Some <br>
> suggestions:<br>
> <br>
> 1) Use HDLO and reduce RMT<br>
> 2) Reduce RMT and use HDLO<br>
> 3) Larger LM (e.g. 8)<br>
> 4) Larger gmax in case.in2 (e.g. 16)<br>
> 5) Use TEMPS 0.0018 (room temperature)<br>
> 6) Peter's suggestions<br>
> <br>
> On Sun, Jan 20, 2019 at 10:27 AM <a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">
tran@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>
<br>
> <mailto:<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> Hi,<br>
> <br>
> If not too expensive, you could try more k-points (20000 and 25000)<br>
> to see if the fluctuations persist.<br>
> <br>
> Questions: how many atoms in the unit cell? Are you optimizing the<br>
> position of atoms?<br>
> <br>
> F. Tran<br>
> <br>
> On Sunday 2019-01-20 17:17, Victor Zenou wrote:<br>
> <br>
> >Date: Sun, 20 Jan 2019 17:17:55<br>
> >From: Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a><br>
> <mailto:<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a>>><br>
> >Reply-To: A Mailing list for WIEN2k users<br>
> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>><br>
> >To: A Mailing list for WIEN2k users<br>
> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>><br>
> >Subject: Re: [Wien] proper k-points for Nd<br>
> ><br>
> >Dear Peter, LDM and wien2k users<br>
> >I did some more calculation with energy and CHARGE convergence<br>
> criteria<br>
> >equal to 10^-4 Ryd and 10^-3, respectively. The energy usually<br>
> converged to<br>
> >1*10-5 or even 1*10^-6. Still I get energy fluctuation up to<br>
> 4*10-2 Ryd<br>
> >(please see below)<br>
> >I didn't check AFM yet, but this is not the point. The point is to get<br>
> >"stable" calculation for optimal k-points.<br>
> >I have to say that for each calculation I totally aresed all file<br>
> except<br>
> >case.struc.<br>
> >Also I used all defaults as well as gmax=12, also<br>
> rmt(min)*kmax=8.5, for all<br>
> >calculations.<br>
> >I can repeat all calculation with smaller RMT, such as 2.5, or to<br>
> check<br>
> >HDLO.<br>
> >I think I will start with smaller RMT. Any comments / suggestions?<br>
> >Victor<br>
> ><br>
> >K-pointsIBZ E [Ryd], 10-4 CHARGE convergence CHARGE DISTANCE MMTOT<br>
> >3000 208 -77040.50516761 -.000504 0.000825 16.00318<br>
> >5000 280 -77040.48748499 -.000544 0.000758 16.68523<br>
> >7500 455 -77040.51668342 -.000862 0.000183 16.62547<br>
> >10000 540 -77040.48747210 -.000817 0.000499 16.67544<br>
> >15000 840 -77040.46976815 -.000216 0.001362 16.64536<br>
> ><br>
> ><br>
> ><br>
> <br>
> <br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>> ;
<br>
> Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">
MURI4D.numis.northwestern.edu</a> <br>
> <<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.northwestern.edu</a>><br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k:
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>