charge density difference
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biswajit@ball
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charge density difference
How charge density difference between two layers is plotted using vasp output and which vasp output file is needed for that?
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admin
- Administrator
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Re: charge density difference
There is no standardized treatment of the electron density in vasp.
The calculated electron density within the whole unit cell
is stored in the CHGCAR file. You can develop your own procedure
to calculate (and plot) density differences as you need it in your
project.
The calculated electron density within the whole unit cell
is stored in the CHGCAR file. You can develop your own procedure
to calculate (and plot) density differences as you need it in your
project.
-
biswajit@ball
- Newbie
- Posts: 5
- Joined: Thu Jan 11, 2018 6:17 am
- License Nr.: 5-2925
Re: charge density difference
I first have the PARCHG VBM of composite and then the same for individual monolayers. Then I use script chgsum.pl to sum PARCHG VBM of two individual monolayers and get a file named CHGCAR_sum. Next I use chgdiff.pl script to substract PARCHG VBM of composite layer from CHGCAR_sum. Is it the right way to have charge density difference between two layers?