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 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 >> > ----------------------------------------- >> > _______________________________________________ >> > 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 Niewodnicza?ski 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