Hello,
When I use LDIPOL=.TRUE. IDIPOL-4 DIPOL=0.5 0.5 0.5 to calculate the dipole moment of an isolated molecule, I see Tr[quadrupol] under the dipolmoment result line in the OUTCAR.
Does Tr[quadrupol] mean quadrupole moment of the molecule? If so, how is it calculated in VASP. Is its uint electrons*Angstrom^2 ?
Thanks
What is Tr[quadrupol]?
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zlch5
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What is Tr[quadrupol]?
Last edited by zlch5 on Sat Jul 12, 2008 1:58 am, edited 1 time in total.
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support_vasp
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Re: What is Tr[quadrupol]?
Hi,
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