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/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
