dipole (and quadrupole) orientation

Bader charge density analysis

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davide.tiana
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Joined: Thu Oct 18, 2012 9:59 am

dipole (and quadrupole) orientation

Post by davide.tiana »

Dear all,
I cannot figure out how a dipole is orientated using bader program. I mean how the program fix the xyz axis?

Cheers,
Davide
graeme
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Re: dipole (and quadrupole) orientation

Post by graeme »

We use the orientation of the cell and atoms as specified in the CHGCAR file (assuming a vasp calculation).

That said, we don't typically do dipole calculations. I know there is some code for this, but it is not supported.
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