How to calculate different orbital charges
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How to calculate different orbital charges
As we konw, bader CHGCAR can tell us each atom's charge in ACF.dat file, but do not divide them into different orbitals(s, p, d). And I wonder how to calculate them in VASP
Re: How to calculate different orbital charges
This will be coming soon.
Re: How to calculate different orbital charges
The code should come out in a month.
Re: How to calculate different orbital charges
[quote="Wenjie"]The code should come out in a month.[/quote]
Did the code come out ? l also need it, if you have,just tell us !thanks
Did the code come out ? l also need it, if you have,just tell us !thanks