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8.6 Monopole, Dipole and Quadrupole corrections

 

For charged cells or for calculations of molecules and surfaces with a large dipole moment the energy converges very slowly with respect to the size L of the supercell. Using a method discussed in Ref. [48, 49] VASP is able to correct for the leading errors, but one should stress, that we have taken a more general approach in many details than that one outlined in Ref. [48].

The following flags control the behavior of VASP.

There are several restriction with the current implementation, please be careful:
next up previous contents
Next: 8.7 Dipole corrections for Up: 8 Special switches for Previous: 8.5 PAW control tags

MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999