PROCAR File Does

Message

papoulia · #1 Post by **papoulia** » Sun Aug 05, 2007 2:46 pm

In the output of the procar file, the line containing the totals for s,p,d for all atoms on a particular band gives values that add greater then 100%, in the case below to 115.3%

tot 0.223 0.540 0.390 1.153

I am using Ultra soft pseudopotentials.

#2 Post by **admin** » Mon Aug 06, 2007 11:01 am

please mind that the partial charges are obtained by integrating the charge densities over the volumes of spheres centered at the atoms' positions with r=RWIGS of the respective atoms.
Hence, if the sum of the total partial charges adds up to more than 100%, most probably the spheres overlap (part of the volume is counted twice). Please check whether the sum of RWIGS of the NNs are larger than the nearest neighbor distances of your lattice.

papoulia · #3 Post by **papoulia** » Mon Aug 06, 2007 12:24 pm

What are the units of RWIGS?

#4 Post by **admin** » Thu Aug 16, 2007 9:49 am

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