<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:10pt"><div style="" class="">Dear all,</div><div style="" class=""><br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">I am performing SCF calculations for CaCO3 (aragonite & calcite). I set ecutrho=500 and kp: 7 5 8. I tried different PPs (ultra & norm) and occupations and kp mesh, but I have some problems with the total energy through setting ecutwfc=20, 30, 35, ....., 80. No convergence achieved??!!</div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style:
normal;">=====================================<br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">20 -733.18222512<br style="" class="">25 -734.04667671 <br style="" class="">30 -734.11942833<br style="" class="">35 -734.13093032<br style="" class="">40 -734.15802172<br style="" class="">45 -734.18668498 <br style="" class="">50 -734.20278125<br style=""
class="">55 -734.20733312 <br style="" class="">60 -734.20786153<br style="" class="">65 -734.20979292<br style="" class="">70 -734.21467460<br style="" class="">75 -734.22140406 <br style="" class="">80 -734.22810125<br style="" class="">=====================================<br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Any help will be appreciated.</div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">m. m,</div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Shahid Chamran University<br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"> </div><div class="" style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color:
transparent; font-style: normal;"> </div></div></body></html>