<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv638511293"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div id="yiv638511293yui_3_2_0_19_133192538836740">Dear users<span></span></div><div id="yiv638511293yui_3_2_0_19_133192538836748"><br id="yiv638511293yui_3_2_0_19_1331925388367117"></div><div id="yiv638511293yui_3_2_0_19_133192538836749">i am runing one system spin polarized calculation with 50 atoms in unit cell and after initialization. i start scf calculation with energy and charge convergence criteria 0.0001.</div><div id="yiv638511293yui_3_2_0_19_133192538836792"><br></div><div id="yiv638511293yui_3_2_0_19_133192538836793">after that when i checked energy convergence it gives me this output</div><div id="yiv638511293yui_3_2_0_19_1331925388367112"><br></div><div
id="yiv638511293yui_3_2_0_19_1331925388367122"><span id="yiv638511293yui_3_2_0_19_1331925388367127" style="color:rgb(192, 0, 0);">hashumi@spin4:/data2/hashumi/WIEN2k/surface> grep :ENE surface.scf</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0,
0);">:ENE : ********** TOTAL ENERGY IN Ry = -55315.67384248</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55314.24034583</span><br style="color:rgb(192, 0, 0);"><span id="yiv638511293yui_3_2_0_19_1331925388367141" style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55314.52132919</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55316.48345901</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55432.05989024</span><br style="color:rgb(192, 0, 0);"><span id="yiv638511293yui_3_2_0_19_1331925388367138" style="color:rgb(192, 0,
0);">:ENE :
********** TOTAL ENERGY IN Ry = -55430.52242887</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55428.57990260</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55437.52596792</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.85161714</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55427.41590069</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry =
-55427.38273416</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.92578091</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55428.42583421</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55427.66314614</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55427.05242747</span><br style="color:rgb(192, 0, 0);"><span id="yiv638511293yui_3_2_0_19_1331925388367133" style="color:rgb(96, 0, 191);">:ENE : *WARNING** TOTAL ENERGY IN Ry = -55427.40781306</span><br style="color:rgb(192, 0,
0);"><span id="yiv638511293yui_3_2_0_19_1331925388367130" style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.86950455</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.85763062</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.94293458</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.83774846</span><br style="color:rgb(192, 0, 0);"><span style="color:rgb(192, 0, 0);">:ENE : ********** TOTAL ENERGY IN Ry = -55428.34704833</span><br style="color:rgb(192, 0, 0);"> </div><div
id="yiv638511293yui_3_2_0_19_1331925388367144"><br></div><div id="yiv638511293yui_3_2_0_19_1331925388367145">My question is this in energy convergence why it indicate warning and what is the meaning of this warning.</div><div id="yiv638511293yui_3_2_0_19_1331925388367194"><br></div><div id="yiv638511293yui_3_2_0_19_1331925388367195">i will be very grateful to you.</div><div id="yiv638511293yui_3_2_0_19_1331925388367198"><br></div><div id="yiv638511293yui_3_2_0_19_1331925388367199">Best Regards</div><div id="yiv638511293yui_3_2_0_19_1331925388367208">Arqum Hashmi</div></div></div></div></div></body></html>