[Wien] nonzero energy for zero-electron system

[Yurko Natanzon]

Dear prof. Blaha,
That you for your reply. Yes, the problem lies in the density
integrals (:DEN), all the other terms are zero. I've looked at the
clm* files and found out that the valence and core charge density are
zero, but the total density in clmsum is not zero inside the MT sphere
(and is zero in the interstitial). However, it is quite small, the
C_lm coefficients are about 10^-25, and it is quite a surprize that
the total energy is so high.

I've played with changing the number of k points, RKmax, changed basis
from LAPW to APW. Also, I've tried LDA and GGA functionals, but the
result is the same: :DEN = -0.21117633

The only non-zero potential in Kohn-Sham equations will be the
external potential -1/R, but still this doesn;t explain why the
density ingerals are non-zero. Could you explain in more detail, how
these density integrals are calculated and why they are non-zero while
the density is near zero?

with kind regards,
Yurko

On 8 February 2010 20:10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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
>
> --
> -----------------------------------------
> 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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-- 
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