<div dir="ltr">Thanks Gavin,<div><br></div><div><br></div><div>I see, when I use -lnvs x (x=4 to 10 in the interval of 1) the HDLO/lvns warning does not disappear.</div><div><br></div><div><br></div><div class="gmail_extra">When I reduce rmt of Cs from 2.5 to 2.3 these warning goes but then this small rmt will cost computational time.</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">As per UG, I see how to add HDLO.<br></div><div class="gmail_extra"><br></div><div class="gmail_extra">below is my <a href="http://case.int">case.int</a> file for the case and first two atoms are Cs for which I am getting a warning:</div><div class="gmail_extra"><br></div><div class="gmail_extra">----------------------------case.in1 only for first two atoms-------------------------------------------------------</div><div class="gmail_extra"><div class="gmail_extra">WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)</div><div class="gmail_extra"> 7.00 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)</div><div class="gmail_extra"> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div class="gmail_extra"> 2 0.30 0.0000 CONT 1 <font color="#0000ff"> >> As per UG, I can add HDLO here, i.e. replace 1 by 2 </font> (as HDLOs can be applied to only one state) </div><div class="gmail_extra"> 2 -5.08 0.0001 STOP 1</div><div class="gmail_extra"> 0 0.30 0.0000 CONT 1</div><div class="gmail_extra"> 0 -1.66 0.0010 CONT 1</div><div class="gmail_extra"> 1 0.30 0.0000 CONT 1</div><div class="gmail_extra"> 1 -0.66 0.0010 CONT 1</div><div class="gmail_extra"> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div class="gmail_extra"> 2 0.30 0.0000 CONT 2 <span style="font-size:small;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#0000ff">>> As per UG, I can add HDLO here, i.e. replace 1 by 2 <span> </span></font></span></div><div class="gmail_extra"> 2 -5.08 0.0001 STOP 1</div><div class="gmail_extra"> 0 0.30 0.0000 CONT 1</div><div class="gmail_extra"> 0 -1.66 0.0010 CONT 1</div><div class="gmail_extra"> 1 0.30 0.0000 CONT 1</div><div class="gmail_extra"> 1 -0.66 0.0010 CONT 1</div><div class="gmail_extra"> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div><br></div><div><div class="gmail-m_-6649900866845606435gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:12.8px">But after adding HDLOs and increasing value of lvns, I am these warning still persists.</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Could you please confirm whether I am adding HDLOs in wrong way or the only option to remove these warnings are the reduction in rmt?</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Kind regards</span></div><div><span style="font-size:12.8px">Bhamu</span></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, Jun 19, 2018 at 5:13 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<p>For LVNS, see section "5.1.3 Job control for initialization
(init_lapw)" on page 63 in the WIEN2k 17.1 usersguide [
<a class="gmail-m_-6649900866845606435m_-6592329029661426647moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://susi.theochem.tuwien.ac<wbr>.at/reg_user/textbooks/usersgu<wbr>ide.pdf</a>
]. There it looks like you just need to add the '-lvns L' switch
to your init_lapw command.</p>
<p>For example, if L = 4:</p>
<p>init_lapw -b -lvns 4</p>
<p>For HDLO, see the case.in1 description in section "7.5.3 Input"
on page 127 in the WIEN2k 17.1 usersguide. It doesn't look like
there is a batch mode option for that. Though, if you know a
scripting language, you could try writing your own scripting code
for doing that.<br>
</p>
<div class="gmail-m_-6649900866845606435m_-6592329029661426647moz-cite-prefix">On 6/18/2018 4:54 PM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div class="gmail-m_-6649900866845606435m_-6592329029661426647gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>Dear Wien2k Users,</div>
<div><br>
</div>
<div>For elements with high "Z", we frequently
get below warnings: </div>
<div><br>
</div>
<div>atom 1 has a large sphere , consider
setting HDLOs and/or larger LVNS </div>
<div> </div>
<div><br>
</div>
<div>I am wondering if someone knows how to set
these values in batch mode.<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Kind regards</div>
<div>Bhamu<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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