Nicholas E. Singh-Miller and Lorenzo Paulatto sir, I am confused in 1 in the BaTiO3.pdos_atm#2(Ti)_wfc#1(s), if this 1 in the wfc#1(s), is not the shell quantum number and it is an index that runs over the number of atomic wave functions , that means what i understood is that since i have 3S 3 0 2.00 > 3P 3 1 6.00 > 3D 3 2 2.00 > 4S 4 0 2.00 > 4P 4 1 0.00 in my pseudo potential of Ti the BaTiO3.pdos_atm#2(Ti)_wfc#1(s)--> giving 3s states contribuition > BaTiO3.pdos_atm#2(Ti)_wfc#2(p)--> giving 3p states contribution, > BaTiO3.pdos_atm#2(Ti)_wfc#3(s)--> giving 4s states contribution > BaTiO3.pdos_atm#2(Ti)_wfc#4(d)--> giving 3d states contribution
and my 4p states contribution has been not calculted beacuse my energies( may be excited depending upon the structure) are not upto those level. Am i correct???? Please help Thanks. On Mon, Sep 14, 2009 at 6:10 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote: > In data 14 settembre 2009 alle ore 14:11:34, Neel Singh > <neelphysics at yahoo.in> ha scritto: > > Dear Neel, > > > > in which the valance states are > > 3S 3 0 2.00 > > 3P 3 1 6.00 > > 3D 3 2 2.00 > > 4S 4 0 2.00 > > 4P 4 1 0.00 > > > i have a question that how we are getting 1s and 2p states as we have > > used the pseudo potentials. > > You cannot, but you don't need to either. The pseudopotential > approximation uses the froze-core approximation: the occupation of core > states is exactly the same as in the isolated atoms. > > > And the second one that Ti has 22 electrons, > > It has only 12 electrons in valence, and only if you consider 3s and 3p to > be valence. Pseudopotential calculations only use valence electrons. > > > how we can get Ti4d as the > > configuration is 4s2 3d2. > > You cannot, because there is no 4d wavefunction in the pseudopotential > file the code has no way to project the crystal wavefunctions on it. You > can add a projector for the 4d wavefunction while generating the pseudo, > but you would get a much slower pseudopotential. You could also modify the > code to read additional projectors from somewhere and use them in projwfc, > but you would have to do it yourself. The GIPAW may do something like this > internally, but I don't know the details. > > But are you sure you do want it? The 4d electron in Titanium, in the DFT > framework, has an energy higher than 5s 5p 6s and 6p; actually it is not > even a bound state! > > best regards > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/e73c0b5b/attachment-0001.htm