<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div><span>Dear QE users,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span>I have query on relaxation of a scattering region for transport calculation.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">For correct orientation of atomic cluster with respect to electrode i am trying to relax geomerty of one electrode and the cluster.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style:
normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">In that i am getting total force like this. Force after 0.043 Ry/atom increases for further run and again gets minimized.Also the electrode geometry gets disturbed during relax run.</div><div class="MsoPlainText"><span style="font-family:"Courier New""> </span></div><div class="MsoPlainText" style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'Courier New'; background-color: transparent; font-style: normal;"><span style="font-family:"Courier New""> Total force = 0.163314 Total SCF correction = 0.003941<br>
Total force = 0.125471 Total SCF correction = 0.005357<br>
Total force = 0.085067 Total SCF correction = 0.004701<br>
Total force = 0.104413 Total SCF correction = 0.006980<br>
Total force = 0.093364 Total SCF correction = 0.003076<br>
Total force = 0.075079 Total SCF correction = 0.006201<br>
Total force = 0.085768 Total SCF correction = 0.005715<br>
Total force = 0.085483 Total SCF correction = 0.008520<br>
Total force = 0.076157 Total SCF correction = 0.005427<br>
Total force = 0.056188 Total SCF correction = 0.004209<br>
Total force = 0.044096 Total SCF correction = 0.003358<br>
Total force = 0.043442 Total SCF correction = 0.006834<br>
Total force = 0.056687 Total SCF correction = 0.006438<br>
Total force = 0.054377 Total SCF correction = 0.007756<br>
Total force = 0.059230 Total SCF correction = 0.002810<br>
Total force = 0.057023 Total SCF correction = 0.007382<br>
Total force = 0.056702 Total SCF correction = 0.004824<br>
Total force = 0.051601 Total SCF correction = 0.004217<br>
<o:p> </o:p></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">What could be the possible reason for this? </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span style="font-size: 12pt; background-color: transparent;"> </span><br></div><div><span style="color:rgb(139, 139, 139);">Mudra R Dave</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">Junior Research Fellow</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">Theoretical Condensed Matter Physics Group,</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">M S University of Baroda,</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139,
139);">Vadodara,Gujarat.</span></div><div style="color: rgb(139, 139, 139); font-size: 16px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span style="color:rgb(139, 139, 139);">India</span></div></div></body></html>