<div dir="rtl"><div dir="rtl"><div dir="rtl"><div style="direction:ltr">Dear Peter, LDM and wien2k users</div><div style="direction:ltr">I did some more calculation with energy and CHARGE convergence criteria equal to 10^-4 Ryd and 10^-3, respectively. The energy usually converged to 1*10-5 or even 1*10^-6. Still I get energy fluctuation up to 4*10-2 Ryd (please see below)</div><div style="direction:ltr">I didn't check AFM yet, but this is not the point. The point is to get "stable" calculation for optimal k-points.</div><div style="direction:ltr">I have to say that for each calculation I totally aresed all file except case.struc.</div><div style="direction:ltr">Also I used all defaults as well as gmax=12, also rmt(min)*kmax=8.5, for all calculations.</div><div style="direction:ltr">I can repeat all calculation with smaller RMT, such as 2.5, or to check  HDLO.</div><div style="direction:ltr">I think I will start with smaller RMT. Any comments / suggestions?</div><div style="direction:ltr">Victor</div><div style="direction:ltr"><br></div><div style="direction:ltr">K-pointsIBZ<span style="white-space:pre">    </span>E [Ryd], 10-4<span style="white-space:pre">                </span>CHARGE convergence<span style="white-space:pre">   </span>CHARGE DISTANCE  MMTOT<span style="white-space:pre">              </span></div><div style="direction:ltr">3000<span style="white-space:pre">  </span>208<span style="white-space:pre">  </span>-77040.50516761<span style="white-space:pre">              </span>-.000504<span style="white-space:pre">             </span>0.000825<span style="white-space:pre">     </span>  16.00318</div><div style="direction:ltr">5000<span style="white-space:pre">       </span>280<span style="white-space:pre">  </span>-77040.48748499<span style="white-space:pre">              </span>-.000544<span style="white-space:pre">             </span>0.000758<span style="white-space:pre">     </span>  16.68523</div><div style="direction:ltr">7500<span style="white-space:pre">       </span>455<span style="white-space:pre">  </span>-77040.51668342<span style="white-space:pre">              </span>-.000862<span style="white-space:pre">             </span>0.000183<span style="white-space:pre">     </span>  16.62547</div><div style="direction:ltr">10000<span style="white-space:pre">      </span>540<span style="white-space:pre">  </span>-77040.48747210<span style="white-space:pre">              </span>-.000817<span style="white-space:pre">             </span>0.000499<span style="white-space:pre">     </span>  16.67544</div><div style="direction:ltr">15000<span style="white-space:pre">      </span>840<span style="white-space:pre">  </span>-77040.46976815<span style="white-space:pre">              </span>-.000216<span style="white-space:pre">             </span>0.001362<span style="white-space:pre">     </span>  16.64536</div></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="rtl"><div dir="rtl"><div dir="rtl"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left:1px solid rgb(204,204,204)">
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