[DFTB-Plus-User] projected Density of States with OrbitalResolved option are in cartesian coordinates?

anwar hasmy anwarhasmy at hotmail.com
Mon Mar 22 09:26:35 CET 2021


Ben, thank you very much!


________________________________
De: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> en nombre de Ben Hourahine <benjamin.hourahine at strath.ac.uk>
Enviado: lunes, 22 de marzo de 2021 12:27 a. m.
Para: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Asunto: Re: [DFTB-Plus-User] projected Density of States with OrbitalResolved option are in cartesian coordinates?


Hello Anwar,


The basis set of the code is tesseral spherical harmonics, not complex spherical harmonics. So you do not need to make combinations to get px and py, they are directly output. The convention is the same as that in detailed.out for writing Mulliken charges and matches what you are stating.


Regards


Ben


On 21/03/2021 22:39, anwar hasmy wrote:
CAUTION: This email originated outside the University. Check before clicking links or attachments.

Dear all,
I have a concern regarding the outputs of the projected Density of States
of  px, py, pz orbitals. The extension in the file name of the outputs are by
default the quantum numbers "l" and "m" with the Shell and OrbitalResolved
options. I assumed that if the outputs correspond to the quantum numbers
l = 2, and m = -1 ,0, +1, this means that pz corresponds to m=0, and to find
px and py I have to add and subtract the p (-1) and p (+1), respectively.
However, this operation gives negative values  for the DOS.
Analyzing the DOS outputs in more details it seems that they do not correspond to
the quantum numbers m, but rather gives the results directly in cartesian
coordinates px, py, pz. I have done a couple of tests exchanging the axes in
the input files, etc, and everything points to this.

I would appreciate if someone confirms that in DFTB+, the extension in the name
file denoting m = 1 corresponds to px and m=-1 to py.

Best regards,  Anwar



_______________________________________________
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


--
Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
              John  Anderson  Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
  +44 141 548 2325, benjamin.hourahine at strath.ac.uk<mailto:benjamin.hourahine at strath.ac.uk>

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance
The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210322/ab39d97e/attachment.htm>


More information about the DFTB-Plus-User mailing list