On 05/14/2013 10:26 PM, Holzwarth, Natalie wrote: > Dear Stefano and Lorenzo, > Thanks for your emails. There are actually 2 threads to my > email. The first is to understand what is coded now and the second > is to add something in addition to the code if it is desired. On > the first point, you say the projection is onto the reference atomic > functions, but I could not figure out which functions from the PAW > dataset were being taken for this projection. From "reading" the code > It looks like it the beta functions which are in fact the > projectors. I am not sure if this is true and/or if these > functions are renormalized in some way. Or perhaps it is a different > function that is taken for this.
The core of the projwfc code is the subroutine projwave, at line 230 of file projwfc.f90. Ignore all the IF(gamma_only) parts and all the symmetrization, and it becomes relatively clear. The beta functions are only used to orthogonalize the atomic pseudo wavefunctions of distinct atoms centers: these are ultrasoft-like wafunctions, hence they are orthogonal in the generalized sense, with the S matrix Applying this S matrix should be equivalent to transform the "project on atomic wavefunction" operator from the all-electron form to the paw (pseudo-electron + all-electron^1 - pseudo^1) form. Here the one-center terms should cancel each other, however I never thought about this before now; it is possible I'm missing something. > About calculating the partial charges on the basis of the > charge in the augmentation charge, I will be glad to help if that is > convenient. In addition to terms in the augmentation sphere there > would be a contribution from the plane wave expansion (or pseudo wave) > portion of the wavefunction. What we did in the past is to just > calculate the charge within the sphere by integrating the Bessel > function expansion of the pseudo density for that state. If you want > to keep the l-components it would be necessary to modify that pseudo > term according to their l-components. Of course there are other > (perhaps more simple) ways to do this. In principle, this is not > hard, but I would need to understand to code better.... I'm not sure I understand this part, I hope Stefano can be more helpful > Thanks, Natalie > you're welcome -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
