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 Niewodnicza?ski 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 -- ----------------------------------------- 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 -----------------------------------------
