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How to calculate different orbital charges
Posted: Wed Dec 09, 2009 9:10 am
by huijiany
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
Posted: Sat Jan 23, 2010 5:18 am
by graeme
This will be coming soon.
Re: How to calculate different orbital charges
Posted: Wed Apr 28, 2010 3:01 pm
by Wenjie
The code should come out in a month.
Re: How to calculate different orbital charges
Posted: Tue Apr 26, 2011 12:52 am
by heyi87
[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