[Wien] nonzero energy for zero-electron system

[Yurko Natanzon]

Dear Robert,
Yes, I did add the background charge. If I understood the User guide
correctly, it should be -1 for this case. However, I also tried to set
it to +1, and 0, and nothing have changed. The only thing which
changes is nuclear and electronic charge (:NEC03).

The problem is unlikely to be in mixer, because the density integrals
are calculated by LAPW0. the density is almost zero, there is nothing
to mix...

On 9 February 2010 16:58, Robert Laskowski <rolask at theochem.tuwien.ac.at> wrote:
> Hi,
> did you add background charge in mixer, if not this is maybe related to the difference in
> nuclear and electronic charges, I think mixer tries to keep the cell neutral.
>
> regards
>
> On Tuesday 09 February 2010 16:12:18 Yurko Natanzon wrote:
>> 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
>> > -----------------------------------------
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>>
>>
>>
>
>
>
> --
> Dr Robert Laskowski
>
> Vienna University of Technology,
> Institute of Materials Chemistry,
> Getreidemarkt 9/165-TC, A-1060 Vienna
>
> tel. +43 1 58801 15675
> Fax  +43 1 58801 15698
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
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