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

[Ben Hourahine]

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:
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> 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
>
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-- 
Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
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  +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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