[Wien] nonzero energy for zero-electron system

[Peter Blaha]

Please check your scf-file.
E-tot comes from 3 contributions:

:DEN    the density-potential-Exc integrals. When rho=0, this should be zero.
:SUM    the sum of occupied eigenvalues (should be zero in your case)
:1s     the core eigenvalues, which again should be zero.

I'd expect problems in :DEN, maybe because the density is not yet zero, but the scf cycle stopped

Yurko Natanzon schrieb:
> Dear Wien2k users and developers,I'm trying to calculate the total energy of the hydrogen atom with anelectron removed (actually, a proton). the atom is located in thecentre of 13*13*13 Bohr cubic cell, the number of electrons incase.in2 as well as the occupation numbers in case.inst was set tozero.
> As it was expected, the calculated electron density is zero, but thetotal energy is not and equals to -0.2111 Ry. So the question is, whyit does not equal to zero and what is the meaning of this number?
> with kind regards,Yurko
> 
> -- Yurko (aka Yuriy, Iurii, Jurij etc) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodniczański Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com_______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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