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7.37 DIPOL-tag (VASP.3.2 only)

 

For VASP.4.X behavior please refer to section 8.6.

Default -
It is possible to calculate the total dipole-moment in the cell, using the option

displaymath4673

Mind: the calculation of the dipole requires a definition of the center of the cell, and results might differ for different positions. You should use this option only for surfaces and isolated molecules. In this case use the center of mass for the position (for surface only the component normal to the surface is meaningful).

The main problem is that the definition of the dipole 'destroys' the translational symmetry, i.e. the dipole is defined as

Now this makes only sense if tex2html_wrap_inline4675 drops to zero at some distance from tex2html_wrap_inline4677 . If this is not the case, than the values are extremely sensible with respect to changes in tex2html_wrap_inline4677 .



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