[Wien] QTL quantization axis for Y_lm orbitals
pluto
pluto at physics.ucdavis.edu
Tue Jan 17 19:47:02 CET 2023
Dear Prof. Blaha, dear All,
I tried x lapw2 -alm (instead of x lapw2 -band -qtl). For me this works
if I set TEMP in case.in2 (with TETRA and GAUSS I am getting an error
when running x lapw2 -alm, but it might be some problem with my WIEN2k
compilation on iMac - I will soon recompile on a new Linux machine.)
Anyway, this produces case.almblm file. I paste the beginning of the
file below (this is some simple test Ag bulk calculation).
Is there some documentation of this case.almblm file? To me it seems the
first column is l and the second column is m. The third column seems to
be just the index.
Then there are 10 columns, grouped in pairs (so 5 pairs in total).
Are those real and imaginary coefficients of the wavefunctions? I would
expect one complex number per orbital per eigenvalue per k-point, why is
there 5 of them?
I understand that it goes beyond the routine use of the lapw2, but
perhaps you have simple answers...
I there a way to limit the case.almblm to inlcude only s,p,d, and f
orbitals?
Best,
Lukasz
K-POINT: 1.0000000000 0.5000000000 0.0000000000 112 12 W
1 1 8 jatom,nemin,nemax
1 ATOM
1 1.8018018018018018E-002 NUM, weight
0 0 1 2.60221268E-16 0.00000000E+00 -5.40303983E-16
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
1 -1 2 2.86916281E-16 -4.69385598E-03 -2.00999914E-15
1.39370083E-02 0.00000000E+00 0.00000000E+00 3.39480612E-14
-6.74796430E-01 0.00000000E+00 0.00000000E+00
1 0 3 -0.00000000E+00 -2.00964551E-03 0.00000000E+00
5.96704418E-03 0.00000000E+00 0.00000000E+00 -0.00000000E+00
-2.88909932E-01 0.00000000E+00 0.00000000E+00
1 1 4 2.86916281E-16 4.69385598E-03 -2.00999914E-15
-1.39370083E-02 0.00000000E+00 0.00000000E+00 3.39480612E-14
6.74796430E-01 0.00000000E+00 0.00000000E+00
2 -2 5 -2.42907691E-16 2.49342676E-03 -1.73032916E-16
-5.78839244E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 -1 6 1.82264517E-16 -7.54868519E-04 -4.65058419E-17
1.75239766E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 0 7 -4.15664411E-16 0.00000000E+00 2.83273479E-16
-0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 1 8 -1.82264517E-16 -7.54868519E-04 4.65058419E-17
1.75239766E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 9 -2.42907691E-16 -2.49342676E-03 -1.73032916E-16
5.78839244E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -3 10 -5.25533553E-18 -5.74114831E-04 -3.70079029E-16
2.64701447E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -2 11 1.14832148E-16 -7.09955076E-04 5.94043515E-16
2.38542576E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -1 12 1.09946596E-16 -2.52160001E-03 1.69024006E-15
7.91632710E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 0 13 0.00000000E+00 4.66796968E-04 0.00000000E+00
-1.17957558E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 1 14 1.09946596E-16 2.52160001E-03 1.69024006E-15
-7.91632710E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 2 15 -1.14832148E-16 -7.09955076E-04 -5.94043515E-16
2.38542576E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 3 16 -5.25533553E-18 5.74114831E-04 -3.70079029E-16
-2.64701447E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
4 -4 17 4.94473493E-17 8.06437880E-04 -9.23437474E-16
-2.37542253E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
4 -3 18 4.68841179E-17 -2.84229742E-04 8.36550189E-17
1.08576915E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
--
PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
https://electronic-structure.fz-juelich.de/
Phone: +49 2461 61 6684
(sent from 9600K)
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On 17/01/2023 11:13, Peter Blaha wrote:
> a) Yes it is possible to use a "different" local rotation matrix (AFTER
> the SCF cycle, and just for the analysis). This way you get the
> A_lm,... in this frame.
>
> b) Be aware, that this works only inside spheres, so matrix elements
> calculated only from contributions inside spheres will be incomplete
> (the LAPW-basis is NOT a LCAO-basis set !!!), though when interested in
> localized 3d (4f) electrons it could be a good approximation.
>
> c) Be aware that what you get from qtl are "symmetrized" partial
> charges, i.e. the qtl's are averaged over the equivalent k-points in
> the full BZ. Note that the A_lm(k=100) are in general different from
> A_lm(k=010), even in a tetragonal symmetry, where we usually have only
> k=100 in the mesh, but not k=010.
>
> So you probably have to calculate a full k-mesh and sum externally over
> the equivalent k-points.
>
>
>> 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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