<div dir="ltr">Several points:<div><br></div><div>1) The <b>WARNING</b> is exactly that. You need to look at :FCHECK. Because your structure does not have inversion symmetry the origin if not fixed. The sum of the forces (:FCHECK) should be small; the current threshold for the warning is too small in my opionion. If they are 1E-3 or less at the end everything is OK; if they are 1mRyd/au or more then something is wrong.</div><div><br></div>2) -ec 0.000001 is pretty meaningless; <div><br></div><div>3) Without either -min or use of mini/PORT you are not relaxing forces, just printing them.</div><div><br></div><div>4) It is not impossible that the La 4f are an issue. However, it is not clear that you in fact have a problem.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 29, 2018 at 11:33 PM, BUSHRA SABIR <span dir="ltr"><<a href="mailto:b_sabir437@yahoo.com" target="_blank">b_sabir437@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Hello wien2k users,</div>
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<div>I am working on complex metallic structure(30 atoms), while relaxing structure in scf, i use forces to relax with</div>
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<div><span>runsp_lapw -ec 0.000001 -cc 0.0001 -fc 0.1 -i 40 -p at 12*12*1 k mesh, after 150+ cycles graping warning command i receive following error(<span>grep -e WARNING *.scf</span> )</span></div>
<span></span><b><span>:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85370793<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85322264<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85242433<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85211077<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85215409<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85217834<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85220196<br>
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<div><b><span>:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85222572</span><br>
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<div>i go through mailing list and reduce k mesh to 5*5*1 for crude calculation and change convergence parameter</div>
<div><span><span>runsp_lapw -ec 0.000001 -cc 0.0001 -fc 10 -i 40 -p</span></span></div>
<div><span><span>make changes in Rmt values as following</span></span></div>
<div><span><span>La 2.5 to 2.00</span></span></div>
<div><span><span>Ru 1.9 to 1.95</span></span></div>
<div><span><span>Al 1.74 to 1.72</span></span></div>
<div><span><span>O 1.64 to 1.68</span></span></div>
<div><span><span>although it reduce convergence time(30 min to 4 min) but i am still facing this warning<span><span> after 80 cycles(<span>grep -e WARNING *.scf</span> )</span></span></span></span></div>
<span><span><span><b>:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.72136831<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.71973897<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.72290931<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.72038403<br>
:WARNING Sum of forces not small, possible numerical issues<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.71984350<br>
:WARNING Sum of forces not small, possible numerical issues<br>
</b></span></span></span></span>
<div><span><span><span><span><b>:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.72018624</b></span></span></span></span></div>
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<div>Kindly need help to deal with this problem<br>
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<span><span><span><span><br>
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<div><span><span>Bushra Sabir</span></span></div>
<div><span><span>PhD scholar,<br>
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<span><span></span></span>Pakistan</span></span><br>
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