Careful, what you said is not completely right, there is a basis although it is more complete than a limited set of Gaussian functions.
The angular part (potential, wave function etc) is a truncated spherical harmonic expansion. The radial part of the wavefunction in the spheres is a rather complex expansion - best to read carefully the user guide & lectures for exactly what Lapw, APW+lo are. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Dec 29, 2015 21:49, "delamora" <delam...@unam.mx> wrote: > The point about the full potential is that the radial part inside the > sphere is numerical, you have a net of points going from r=0 to Rmt, so no > basis is needed as in the Gaussian program where the radial part is formed > by gaussian functions. > > > ------------------------------ > > Tuan, > > What that equation means is that you have a full basis for your > potentials, functions, etc. > > The plane waves outside muffin tin sphere is ok in a region where > the potential does not vary too much, but it is hopeless near the atomic > nuclei where the potential varies as 1/r, near a nucleus the atomic like > functions work well with this kind of potential, so the problem is to match > both functions both in value and in slope at the muffin tin sphere. > > It is like the step function where you have two plane waves with > different frequency and you have to match them at the step. > > > Saludos > > > Pablo > > > ------------------------------ > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tuan Vu < > kesitinhkhongdu...@gmail.com> > *Enviado:* martes, 29 de diciembre de 2015 09:22 p. m. > *Para:* Wien@zeus.theochem.tuwien.ac.at > *Asunto:* [Wien] Formula full-potential > > Dear Pro. F. Tran > > Reason do i need details of the potential: > > Time is coming for me to protect my PhD dissertation as part of the > University-supported project. > One of the key question that I will answer before the dissertation council > is that how formula 2.10 in the userguide's.pdf is formed. > The council includes professors from many universities and academies in > Russia, so I can't avoid that questions because the reliability > of the calculation package depends on the full-potential, and so does my > work. With all of my respect, I hope that you can help me > with this question about the full-potential. > > Rest regards > PhD. Student Tuan Vu >
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