Dear Sir/Madam<br>I am learning CP molecular dynamics with QE.<br>I built one of pseudopotentials that I need for my system with ld1.x.<br>Its energys are near all electron.I think it's correct.and then I started CP with relaxed cell.but durning minmization for Cp I found high stress and pressure.<br>
what is its fault?and how can I correct it?<br>here is end of its output<br><br> Total stress (GPa) <br> -506.53802028 0.05576883 -0.10526666<br> 0.05576883 -506.41419672 -0.28220620<br>
-0.10526666 -0.28220622 -542.53815723<br><br><br> pressure : -472.77946 -472.77946 (Gpa)<br><br> temperature : 127.39515 127.39515 (K )<br><br>Forces acting on atoms (au) ~1.0E-03<br>
<br>and also I have got another question :why total energy with scf run and CP run are different?<br><br>I look forward to hearing from you as soon as possible.<br>Thanks<br>bye<br>Mansoureh<br>