<div dir="ltr"><div><div><div>hi to every one<br></div>Dear all<br></div>i have <span id="result_box" class="" lang="en"><span class="">a serious problem</span><span>. when i performed the attached input calculation with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is very different with output of Dmol3 software that gave the total energy equal to  -210.165297Ha (</span></span> <strong>-420.330 594 Rydberg [Ry])</strong>.<br><span id="result_box" class="" lang="en"><span class="">the same</span> <span class="">calculation</span> <span class="">input has been used for both software. <br></span></span><span id="result_box" class="" lang="en"><span class="">I am quite</span> <span class="">confused. <br><br><br></span></span></div><div><span id="result_box" class="" lang="en"><span class="">best regard<br></span></span></div><div><span id="result_box" class="" lang="en"><span class="">Ehsan targholi<br></span></span></div><span id="result_box" class="" lang="en"><span class=""></span><span class=""></span></span></div>