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
problem on RWIGS
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problem on RWIGS
1) calculate the appropriate RWIGS (for each atom type) from the completely relaxed structure
2) give these values explicitely in INCAR and set LORBIT 10, the values are automatically taken from POTCAR)
2) give these values explicitely in INCAR and set LORBIT 10, the values are automatically taken from POTCAR)
Last edited by admin on Tue May 09, 2006 9:59 am, edited 1 time in total.