How to calculate different orbital charges

Bader charge density analysis

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huijiany
Posts: 2
Joined: Tue Nov 03, 2009 12:00 am

How to calculate different orbital charges

Post 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
graeme
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Re: How to calculate different orbital charges

Post by graeme »

This will be coming soon.
Wenjie
Posts: 32
Joined: Sat Mar 10, 2007 7:11 pm

Re: How to calculate different orbital charges

Post by Wenjie »

The code should come out in a month.
heyi87
Posts: 1
Joined: Sat Mar 12, 2011 6:29 am

Re: How to calculate different orbital charges

Post 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
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