about quadrupole
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deltz
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about quadrupole
dear vasp users, in the vasp manual, it is said that for non-cubic systems the quadrupole is not correct, so shall we re-defined the total energy such as remove the quadrupole correction for the systems which is non-cubic? thanks.
Last edited by deltz on Fri Apr 04, 2008 11:57 am, edited 1 time in total.
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deltz
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about quadrupole
moreover, i tested the setting of IDIPOL and DIPOL, in my system there should be no dipole monent, and after i setting the DIPOL parameter it got the right output, but when i switch the IDIPOL=3 to IDIPOL=4, the dipol+quadrupol energy correction differs very much, say 10.360210 eV vs. -2.826754 eV, which one is more reliable? or should i remove them from the E_tot? thanks.
Last edited by deltz on Fri Apr 04, 2008 12:35 pm, edited 1 time in total.
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admin
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about quadrupole
multipole corrections are only implemented for cubic systems in VASP.
Last edited by admin on Mon Apr 07, 2008 10:05 am, edited 1 time in total.