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question about the CHG and CHGCAR file

Posted: Mon Aug 26, 2013 9:25 am
by ydjameslee
As I find in the manual, The CHG and CHGCAR file contains the lattice vectors, atomic coordinates, the total charge density multiplied by the volume on the grid.
My questions is that the charge density given by CHG or CHGCAR is the density of electron or the density of electron and nuclear?
In my case, I find the charge density on the grid is mostly positve but some are negative. Why?
Thanks

question about the CHG and CHGCAR file

Posted: Fri Aug 30, 2013 5:07 pm
by Danny
PAW valence only density.

The negative values at cores of heavy atoms is due to the PAW setup (eg J. Comput. Chem. 34 (5), 405-417 (2013), for an example explanation/refernce)

Cheers
Danny

question about the CHG and CHGCAR file

Posted: Fri Sep 06, 2013 10:23 am
by ydjameslee
Thank you very much for Danny's help.
If the file contains only valence electron density, the negative value cannot be understood.
How I can treat this negative electron density?
Just set the value to Zero?