[Wien] QTL quantization axis for Y_lm orbitals

[pluto]

Dear Prof. Blaha,

Thank you for the quick answer.

I am thinking more of a circular dichroism in photoemission, intuitive 
approximate orbital-resolved description in some simple cases. For this 
one needs the quantization axis (the z-axis) along the incoming light 
(this is possible in QTL, as we discussed in previous emails) and the 
phases of the coefficients (which, it seems, are not printed-out by 
QTL).

I will look into -alm option, thank you for letting me know this option. 
As I understand, lapw2 projects orbitals only according to the 
coordinate system defined by case.struct file. So I would need to rotate 
the coordinate frame to get the new z-axis along the experimental light 
direction (I think might be tedious but quite elementary, I think this 
is what QTL does).

Best,
Lukasz



On 2023-01-16 18:38, Peter Blaha wrote:
> Hi,
> In lapw2 there is an input option ALM (use   x lapw2 -alm), which
> would write the A_lm, B_lm, as well as the radial wf. into a file.
> 
> optical matrix elements: They are calculated anyway in optics.
> 
> Regards
> 
> Am 16.01.2023 um 17:13 schrieb pluto via Wien:
>> Dear Prof Blaha, dear All,
>> 
>> I think QTL provides squared wave function coefficients, which are 
>> real numbers. Can we get the complex coefficients, before squaring? 
>> The phase might matter in some properties, such as optical matrix 
>> elements.
>> 
>> I explain in more detail. We can assume some Psi = A|s> + B|p>. Using 
>> QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. get the 
>> "fat bands", i.e. the orbital character of the bands. But in general A 
>> and B are complex numbers, can we output them before they are squared?
>> 
>> Best,
>> Lukasz
>> 
>> 
>> 
>> 
>> 
>> 
>> On 22/12/2022 18:12, Peter Blaha wrote:
>>> Subject:
>>> Re: [Wien] QTL quantization axis for Y_lm orbitals
>>> From:
>>> Peter Blaha <peter.blaha at tuwien.ac.at>
>>> Date:
>>> 22/12/2022, 18:12
>>> To:
>>> wien at zeus.theochem.tuwien.ac.at
>>> 
>>> Hi,
>>> In your example with (1. 0. 0.) it means that what is plotted in the 
>>> partial charges (or partial DOS) as pz, points into the 
>>> crystallographic x-axis (I guess it interchanges px and pz). I'm not 
>>> sure if such a rotation would ever be necessary.
>>> 
>>> In your input file you have (1. 1. 1.), which means that pz will 
>>> point into the 111 direction of the crystal.  This could be a real 
>>> and meaningful choice.
>>> 
>>> Such lroc make sense to exploit "approximate" symmetries of eg. of a 
>>> distorted (and tilted) octahedron, where you want the z-axis to be in 
>>> the shortest Me-O direction.....
>>> 
>>> > PS: where can I find the "QTL - technical report by P. Novak"? I don't
>>> > see it on WIEN2k website.
>>> 
>>> This pdf file is in SRC_qtl.
>>> 
>>> Regards
>>> Peter Blaha
>>> 
>>> Am 22.12.2022 um 17:52 schrieb pluto via Wien:
>>>> Dear All,
>>>> 
>>>> I would like to calculate orbital projections for the Y_lm basis 
>>>> (spherical harmonics) along some generic quantization axis using QTL 
>>>> program.
>>>> 
>>>> Below I paste an exanple case.inq input file from the manual (page 
>>>> 206). When "loro" is set to 1 one can set a "new axis z".
>>>> 
>>>> Is that axis the new quantization axis for the Y_lm orbitals? I just 
>>>> want to make sure.
>>>> 
>>>> This would mean that if I set the "new axis" to 1. 0. 0., I will 
>>>> have the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?
>>>> 
>>>> Best,
>>>> Lukasz
>>>> 
>>>> PS: where can I find the "QTL - technical report by P. Novak"? I 
>>>> don't see it on WIEN2k website.
>>>> 
>>>> 
>>>> 
>>>> ------------------ top of file: case.inq --------------------
>>>> -7. 2. Emin Emax
>>>> 2 number of selected atoms
>>>> 1 2 0 0 iatom1 qsplit1 symmetrize loro
>>>> 2 1 2 nL1 p d
>>>> 3 3 1 1 iatom2 qsplit2 symmetrize loro
>>>> 4 0 1 2 3 nL2 s p d f
>>>> 1. 1. 1. new axis z
>>>> ------------------- bottom of file ------------------------
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>>> 
>>> -- 
>>> --------------------------------------------------------------------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300
>>> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
>>> WWW:   http://www.imc.tuwien.ac.at
>>> -------------------------------------------------------------------------
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>> 
>> 
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