[Wien] nonzero energy for zero-electron system

[Yurko Natanzon]

Further tests have shown, that changing the mixing method (e.g. MSEC
to PRATT) as well as changing the mixing parameter results in slight
changes in total energy, but it is still about -0.2 Ry.

lstart doesn't really generate zero density, so I did it by hand
setting all values of Clm coefficients in *clm* files to zero. That
was my starting density which equals to the real one. then i did an
"infinite" loop by running

runsp_lapw -ec 0.0 -i 1000

The result was that the final density remained zero, but the total
energy remained -0.2 Ry. I understand, that this is a kind of
implementation artefact which can't be avoided.

My real question is whether this can somehow influence on the results
of the following calculations:

1. the systems where the hydrogen has +1 charge (e.g. hydrogen fluoride, HF)
2. the systems where the hydrogen is H-, but one electron is removed
and it becomes a proton (btw, is it possible to add or remove an
electron from the particular atom?)

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com