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LVTOT-tag, and core level shifts
LVTOT = .TRUE. | .FALSE.
This tag determines whether the total local potential (file LOCPOT
) is written.
Note that in VASP.5.2.12, the default is to write the entire local potential,
including the exchange correlation potential (see also Sec. 6.54,
if LVHAR=.TRUE. only the ionic and Hartree potential are written to
the file, recovering the behaviour of older VASP versions).
VASP also calculates the average electrostatic potential at each ion. This is done, by
placing a test charge with the norm 1, at each ion
The spatial extend of the test charge is determined by ENAUG (see Sec. 6.10),
so that calculations can be compared only if ENAUG is kept fixed.
The change of the core level shift between to models can be calculated
by the simple formula
where and are the electrostatic potentials at the core
of an ion for the first and second calculations, respectively, and
are the Fermi
levels in these calculations.
Clearly, the core level shift is the same for all core electrons in this
simple approximation. In addition, screening effects are not taken into
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