hi,
I am trying to calculate permanent dipole moment of ammonia. Can someone let me know how to do it in VASP?
Is it enough to set the following flags?
IDIPOL = 3
LDIPOL = .TRUE.
LVTOT = .TRUE.
When I actually do it I get:
dipolmoment 0.000000 0.000000 0.299212 electrons x Angstroem
How should I read this line? I found in the literature that the value for the permanent dipole moment of ammonia is 1.470D. I guess I am completely off (unless I do not read it correctly).
Thank you.
dipole moment
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apple
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dipole moment
Last edited by apple on Thu Feb 17, 2011 5:49 pm, edited 1 time in total.
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support_vasp
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Re: dipole moment
Hi,
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