hi all,
How do I get the accurate charges on each of the atoms..?
The total number of valence electrons on each of the atom is seem to be written in the OUTCAR file. The total of the electrons seem to be invaraibly less than the total valence electrons of the input atoms.
I am pretty confused..
How should I go about to get the charge on the atoms in a straight forward way..?
thanx in advance
CHARGE
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CHARGE
This issue has been discussed in the forum several times previously:
the local quantities written in OUTCAR are obtained by integrating the charge density in a volume of a sphere defined by r=RWIGS, centered at the atom's position. Hence the number which you obtain depensd on RWIGS.
This is a feature of PW and mixed basis set codes
the local quantities written in OUTCAR are obtained by integrating the charge density in a volume of a sphere defined by r=RWIGS, centered at the atom's position. Hence the number which you obtain depensd on RWIGS.
This is a feature of PW and mixed basis set codes
Last edited by admin on Fri Aug 24, 2007 9:45 am, edited 1 time in total.