partial charge density

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Chem
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Joined: Thu May 24, 2012 12:17 pm

partial charge density

Post by Chem » Mon Mar 24, 2014 4:43 pm

Dear all

is it possible to calculate the partial charge density on specific band and k-point with Abinit?


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ilukacevic
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Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
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Re: partial charge density

Post by ilukacevic » Tue Mar 25, 2014 8:38 am

Hi!

For bands you just use "occ" variable, when it comes to printing, to occupy the wanted band and leave the other bands unoccupied (put occ to zero for them).

For k points I'm not sure.

Best regards,

Igor L.
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