VZERO is certainly only a small contribution, but you also have the
Hartree and the XC potential.
2 more comments: In the scalar relativistic approximation, the
s-wavefunction diverges at the nucleus (contributing to some
Hartree-potential) and in particular r0 (the first radial mesh-point)
can be different for different atoms (r0 is much larger for light atoms
and much smaller for heavier ones. In any case, even the smallest r0
(1^-5 bohr) is not quite zero and extrapolation to r=0 is difficult.
You can use R2V in case.in0 and look at Coulomb (nuclear + Hartree) and
V-XC individually. (Be careful when plotting with lapw5. it does a
linear interpolation between r-points, but also an extrapolation from r0
to zero, which can be very wrong, it is better to plot the r2v
potentials using directly the radial mesh).
Am 01.07.2023 um 01:24 schrieb Artem Tarasov via Wien:
Dear Prof Peter Blaha,
If possible, I would like to discuss another question regarding
MT-potentials. I am currently trying to work with them using .vsp and
.vtotal files. From general considerations it seems obvious that the
dependence V(r)*r in the hartree/bohr axes should take the Z value for
a given atom when r approaching the nucleus. However, I see that the
values, to which the potentials from these files tend to, differ to
some degree from Z. And this difference is not equal to VZERO (which
was my first attempt to explain what happens). And at all I am puzzled
by the fact, that when one considers the calculation of a unit cell,
consisting of different atoms, potential of each of them differs from
corresponding Z by its own value. Could you please explain to me the
reason for this?
Best regards,
Artem Tarasov
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