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
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ydjameslee
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question about the CHG and CHGCAR file
Last edited by ydjameslee on Mon Aug 26, 2013 9:25 am, edited 1 time in total.
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Danny
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question about the CHG and CHGCAR file
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
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
Last edited by Danny on Fri Aug 30, 2013 5:07 pm, edited 1 time in total.
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ydjameslee
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question about the CHG and CHGCAR file
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?
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?
Last edited by ydjameslee on Fri Sep 06, 2013 10:23 am, edited 1 time in total.