When we plot the CHGCAR in VESTA the representation shows the electron density. My doubt is that is it the representation of total electrons or valence electron?
It will be the total electron density of the valence electrons as obtained from the POTCAR file. For example, if you grep "ZVAL" for the Ti_pv PAW POTCAR file, you will see that the potential has 10 electrons explicitly included for each Ti atom. The remaining 12 are approximated by the PAW projectors. You can check this in your calculations. If you grep "NELECT" in the OUTCAR file, the number of electrons that is given are the total number of explicitly treated valence or semi-core electrons, not the total number of electrons in the real system.
About of CHGCAR,
Can I get the valence state or oxidation number from one element of compound?
For example if you have AB2
and you can get the valence of A or B element in the compound.
You can calculate the 3D Map of electron density, including total electron density (all shells) or electron density of valence electrons (outer shell) using ChemoSophia on-line calculations (www.chemosophia.com). Now for free and fast.
www.chemosophia.com
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