Hi all vasp users,
I am trying to calculate the total energy of a dipolar crystal (neutral, triclinic structure, with a net dipole moment). However, it seems all of the IDIPOL=1-4 (1-3 for surface, 4 for isolated molecule) are not suitable for my system. Any suggestions to take into account of the dipole correction for dipolar crystal?
Thanks in advance!
Chen
How to calculate the dipole correction for dipolar crystal
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ffdeli
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How to calculate the dipole correction for dipolar crystal
Last edited by ffdeli on Mon Jan 31, 2011 2:03 am, edited 1 time in total.
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support_vasp
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Re: How to calculate the dipole correction for dipolar crystal
Hi,
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