problem on RWIGS
Posted: Tue May 09, 2006 2:50 am
Hello,
How can I choose RWIGS such that the shperes of the neighboring atoms do not overlap? when I calculated the LDOS of LiCoO2, I set the RWIGS which got from POTCAR, but in the OUTCAR, the summery of these three types' volume is more than 200%,how can I set these value?
hhe
How can I choose RWIGS such that the shperes of the neighboring atoms do not overlap? when I calculated the LDOS of LiCoO2, I set the RWIGS which got from POTCAR, but in the OUTCAR, the summery of these three types' volume is more than 200%,how can I set these value?
hhe