about IDIPOL = 3 and LDIPOL = .TRUE.
Posted: Tue Jul 14, 2020 3:36 am
I was calculating a charged monolayer using VASP5.4.4 and the slab model. Since my supercell is not cubic, I can not obtain dipole corrected potential by setting LDIPOL = .TRUE. because "Quadrupole corrections are only correct for cubic supercells".
On the wiki page "Monopole_Dipole_and_Quadrupole_corrections", it said "For LDIPOL=.TRUE., a linear correction and for charged cells a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions." My question is why the correction is linear and quadratic for charged cells. And what is the formula for the linear or quadratic correction?
By setting IDIPOL = 3, I can obtain corrected energy for charged system. Since "Quadrupole corrections are only correct for cubic supercells", can I use this energy? I also followed the wiki page, by setting IDIPOL= 3 and LMONO = .TRUE. I obtain monopole corrected energies at different L, and extrapolate to L = infinity. This is suggested for negatively charged system.
On the wiki page "Monopole_Dipole_and_Quadrupole_corrections", it said "For LDIPOL=.TRUE., a linear correction and for charged cells a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions." My question is why the correction is linear and quadratic for charged cells. And what is the formula for the linear or quadratic correction?
By setting IDIPOL = 3, I can obtain corrected energy for charged system. Since "Quadrupole corrections are only correct for cubic supercells", can I use this energy? I also followed the wiki page, by setting IDIPOL= 3 and LMONO = .TRUE. I obtain monopole corrected energies at different L, and extrapolate to L = infinity. This is suggested for negatively charged system.