Dear users VASP.
i calculated the total charge of a system (molecule adsorbed on surface) by using the command (LORBIT=11 in the incar file) i find the total charge for every atoms (all values were positive).
1- how VASP calculate theses total charge?
2- how can i get the partial charge for every atoms?
Thank you.
how calculate the partial charge of atoms in molecule adsorbed on asurface
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rghomari
how calculate the partial charge of atoms in molecule adsorbed on asurface
Last edited by rghomari on Tue Jun 02, 2009 11:21 pm, edited 1 time in total.
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yuxiao_zihan
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how calculate the partial charge of atoms in molecule adsorbed on asurface
you could use bader analysis to calculate the charge of every atom.
Last edited by yuxiao_zihan on Wed Jun 03, 2009 2:13 pm, edited 1 time in total.