[Octopus-devel] Curvilinear coordinates Hartree problem
Angel Rubio Secades-
arubio at sc.ehu.es
Tue Jan 4 16:01:39 WET 2005
Yes, we should start getting the Au paper, as well as the azobencene.
Concering the curvilinear coordinates, i do agree with the solution of
using the rotated vectors, still i am not sure how this affects other
parts of the code (for sure a lot the non-collinearand LS parts).
4 Jan 2005, Miguel Marques wrote:
> Hi all,
> Now I finally understand why Gigy used the basis transformation in this
> paper!!!! I believe that the nicest solution of the problem is to use the
> changed vectors, i.e. the solution you suggested. I don't really know what
> kind of changes this would involve, besides changing every place where
> m%vol_pp(i) appears. And, of course you are right, also the cg to
> diagonalize the hamiltonian has to be changed...
> P.S. Au6 is not converging... I will still give it another try. In any
> case, we have to start writing the paper.
> Octopus-devel mailing list
> Octopus-devel at tddft.org
San Sebastian/Donostia, Tuesday January 04, 2005
Dr. Angel Rubio
Dpto. Fisica de Materiales, Facultad de Quimicas Phone: +34-943018292
U. Pais Vasco, Centro Mixto CSIC-UPV/EHU and Fax : +34-943015600
Donostia International Physics Center (DIPC) Mail : arubio at sc.ehu.es
Apdo. 1072, 20018 San Sebastian/Donostia. Spain http://dipc.ehu.es/arubio
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