Dear Lukasz,
the reason is that the (radial part) of the wave function is actually
the sum of 5 terms.
As mentioned at http://www.wien2k.at/lapw/index.html in sector
"LAPW+LO", the wave function is the sum of the atomic radial wave
function and its energy derivative multiplied by the factors A_lm(k) and
B_lm(k) respectively.
There is also an additional radial wave function called the local
orbital with the coefficient C_lm(k).
Then comes the APW+lo method, where the local orbital is the sum of the
new radial wave function and its energy derivative multiplied by the new
coefficients A'_lm(k) and B'_lm(k), respectively.
This gives 5 coefficients: A_lm(k), B_lm(k), C_lm(k), A'_lm(k), B'_lm(k)
in the case.almblm file. Each of them has a real and an imaginary part.
This is explained in Chapter 2 of the User's Guide.
what's best
Sylwia
W dniu 17.01.2023 19:47, pluto via Wien napisał(a):
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 <[email protected]>
Date:
22/12/2022, 18:12
To:
[email protected]
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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