<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div id="ydp41aee1a3yiv3155251821"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div><span><span><div>Hello wien2k users,</div><div><br></div><div>I am working on complex metallic structure(30 atoms), while relaxing structure in scf, i use forces to relax with</div><div><br></div><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></span></b><div><b><span>:ENE : *WARNING** TOTAL ENERGY IN Ry = -124754.85222572</span><br></b></div><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><div><span><span><span><span></span></span></span></span><br></div><div>Kindly need help to deal with this problem<br></div><span><span><span><span><br></span></span></span><div><span><span>Bushra Sabir</span></span></div><div><span><span>PhD scholar,<br></span></span></div><span><span></span></span> Pakistan</span></span><br></div><div><br></div><div class="ydp41aee1a3yiv3155251821ydp990835f3signature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif" data-inlineimagemanipulating="true" draggable="false"></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div></div></div></div></div></div></div></body></html>