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<div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">Dear All,<br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">I have optimized the number of k-points, R_{MT}*K_{max} and G_{max} for Gd compound using the latest vesrion of the WIEN2k code (17.1).</div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">The values of these parameters are optimized to be 6000, 13 and 12, respectively, as shown at the end of this e-mail.</div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">But, we know for the most compounds the 7 or 8 is used for the R_{MT}*K_{max}. As you see, our optimized value, 12 is much larger than 7.</div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">Please, notice that we have first optimized the k-points using the default values of the other parameters and then using our optimized number of k-points, tried to optimize the other parameters. </div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)"><br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">We see that most of the people in their papers only report their optimized number of k-points using the default valuses of RmtKmax (7). But, we see that the effects of the RmtKmax is larger than the number of k-points in this Gd case.</div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)"><br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">Is such a large RmtKmax (12) really necessary for the Gd compound?</div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)"><br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)"><br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">Thank you for any reply and comment in this respect.</div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)"><br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">kpoint : 6000 </div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)"><br></div><div style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;text-align:left;background-color:rgb(255,255,255)">GMAX:12.0 </div><div dir="rtl"><br></div><div>Rmt*Kmax ENE(GGA) ENE(LDA)</div><div><font color="#674ea7">6
<span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.4325 </span></font><span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;text-align:center">-22545.3363</span><span style="font-family:"Times New Roman",serif;text-align:center;color:rgb(103,78,167)"> </span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7">7 <span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.5294 </span></font></span><span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;text-align:center">-22545.4366</span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7">8 <span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.5629 </span></font></span></span><span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;text-align:center">-22545.4694</span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7">9 <span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.5740 </span></font></span></span></span><span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;text-align:center">-22545.4806</span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7" style="">10 <span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.5772
<span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22545.4836</span>
</span></font></span></span></span></span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7">11 <span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.5780 </span></font></span></span></span></span></span><span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;text-align:center">-22545.4843</span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7">12 </font><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#cc0000">-22560.5782</font><font color="#674ea7"> </font>
<span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22545.4845</span>
</span></span></span></span></span></span></span></div><div><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#674ea7" style="">13 </font><font color="#cc0000"> <span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-22560.5782</span>
</font><font color="#674ea7" style="">
</font></span><span style="color:rgb(0,0,0);font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span><span style="font-family:"Times New Roman",serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:center;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><font color="#ffe599"> </font><font color="#ff00ff">
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