<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div id="yiv1562584492"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:10pt;"><div id="yiv1562584492yui_3_13_0_8_1396854075810_13"><span id="yiv1562584492yui_3_13_0_8_1396854075810_20">Dear Users,</span></div><div style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;" id="yiv1562584492yui_3_13_0_8_1396854075810_22"><span id="yiv1562584492yui_3_13_0_8_1396854075810_20">I am doing calculation for Silver (Ag). after runing the run_lapw I am getting error in scf file starting from the first iteration as follows</span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_27" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times,
serif;background-color:transparent;font-style:normal;"><span id="yiv1562584492yui_3_13_0_8_1396854075810_20"> QTL-B VALUE .EQ. 2.46250 in Band of energy
0.58656 ATOM= 1 L= 2<br> Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L<br><br><br>:WARN : QTL-B value eq. 2.46 in Band of energy 0.58656 ATOM= 1 L= 2<br id="yiv1562584492yui_3_13_0_8_1396854075810_34">:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)</span></div><div id="yiv1562584492yui_3_13_0_1_1396854075810_7469" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span id="yiv1562584492yui_3_13_0_8_1396854075810_20"></span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_35" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span
id="yiv1562584492yui_3_13_0_8_1396854075810_20"></span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_38" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span id="yiv1562584492yui_3_13_0_8_1396854075810_20">the Case.in1 file is as follows:</span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_42" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span id="yiv1562584492yui_3_13_0_8_1396854075810_20"></span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_45" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span id="yiv1562584492yui_3_13_0_8_1396854075810_20">WFFIL EF=.4360053997 (WFFIL, WFPRI, ENFIL, SUPWF) <br>
7.00 10 4 (R-MT*K-MAX;
MAX L IN WF, V-NMT<br> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 1 0.30 0.000 CONT 1<br> 1 -3.89 0.001 STOP 1<br> 2 0.30 0.005 CONT 1<br> 0 0.30 0.000 CONT 1<br id="yiv1562584492yui_3_13_0_8_1396854075810_53">K-VECTORS FROM UNIT:4 -9.0 1.5 19 emin / de (emax=Ef+de) / nband</span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_49" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span id="yiv1562584492yui_3_13_0_8_1396854075810_20"></span></div><div
id="yiv1562584492yui_3_13_0_8_1396854075810_54" style="color:rgb(0, 0, 0);font-size:13.3333px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span id="yiv1562584492yui_3_13_0_8_1396854075810_20">Where I should make change and with what value of energy parameter. If you can explain with reason then it will be more helpful for other element or compounds.</span></div><div id="yiv1562584492yui_3_13_0_8_1396854075810_15"> </div><div id="yiv1562584492yui_3_13_0_8_1396854075810_17">Thanks and regards<br>
<br>Saurabh Singh<br>
<br>IIT Mandi<br>
<br></div></div></div></div></div></body></html>