[Wien] nonzero energy for zero-electron system

[Yurko Natanzon]

Dear Wien2k users and developers,
I'm trying to calculate the total energy of the hydrogen atom with an
electron removed (actually, a proton). the atom is located in the
centre of 13*13*13 Bohr cubic cell, the number of electrons in
case.in2 as well as the occupation numbers in case.inst was set to
zero.

As it was expected, the calculated electron density is zero, but the
total energy is not and equals to -0.2111 Ry. So the question is, why
it does not equal to zero and what is the meaning of this number?

with kind regards,
Yurko


-- 
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