Printing BV for multiple atoms in a single file & unable to print BV for all atoms

Bader charge density analysis

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Jatin19k
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Joined: Tue Oct 13, 2020 8:40 pm

Printing BV for multiple atoms in a single file & unable to print BV for all atoms

Post by Jatin19k »

Please help me with below questions:

1) Why I don't gets 205 cube files for a system containing 205 atoms for all_atom flag.
2) How to print a cube file showing bader volumes of let's say 2 atoms.

Thank you very much.
graeme
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Re: Printing BV for multiple atoms in a single file & unable to print BV for all atoms

Post by graeme »

You should get a BvAtxxxx.dat for each atom, if you use a command such as:

bader cubefile -p all_atom

If you want to print out the charge density for two atoms, you can use:

bader cubefile -p sel_atom 1-2

or

bader cubefile -p sel_atom 1
bader cubefile -p sel_atom 3
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