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Printing BV for multiple atoms in a single file & unable to print BV for all atoms
Posted: Tue Oct 13, 2020 8:46 pm
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.
Re: Printing BV for multiple atoms in a single file & unable to print BV for all atoms
Posted: Mon Oct 19, 2020 7:37 pm
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
bader cubefile -p sel_atom 1
bader cubefile -p sel_atom 3