Re: [Wien] QTL quantization axis for Y_lm orbitals
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 Obviously, when you do not have a k-mesh on a tetrahedral mesh, you must also use x lapw2 -band -alm 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: 1.00 0.50 0.00 112 12 W 1 1 8 jatom,nemin,nemax 1 ATOM 1 1.8018018018018018E-002 NUM, weight 0 0 1 2.60221268E-16 0.E+00 -5.40303983E-16 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 1 -1 2 2.86916281E-16 -4.69385598E-03 -2.0014E-15 1.39370083E-02 0.E+00 0.E+00 3.39480612E-14 -6.74796430E-01 0.E+00 0.E+00 1 0 3 -0.E+00 -2.00964551E-03 0.E+00 5.96704418E-03 0.E+00 0.E+00 -0.E+00 -2.88909932E-01 0.E+00 0.E+00 1 1 4 2.86916281E-16 4.69385598E-03 -2.0014E-15 -1.39370083E-02 0.E+00 0.E+00 3.39480612E-14 6.74796430E-01 0.E+00 0.E+00 2 -2 5 -2.42907691E-16 2.49342676E-03 -1.73032916E-16 -5.78839244E-03 -0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 2 -1 6 1.82264517E-16 -7.54868519E-04 -4.65058419E-17 1.75239766E-03 -0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 2 0 7 -4.15664411E-16 0.E+00 2.83273479E-16 -0.E+00 -0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 2 1 8 -1.82264517E-16 -7.54868519E-04 4.65058419E-17 1.75239766E-03 -0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 2 2 9 -2.42907691E-16 -2.49342676E-03 -1.73032916E-16 5.78839244E-03 -0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 -3 10 -5.25533553E-18 -5.74114831E-04 -3.70079029E-16 2.64701447E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 -2 11 1.14832148E-16 -7.09955076E-04 5.94043515E-16 2.38542576E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 -1 12 1.09946596E-16 -2.52160001E-03 1.69024006E-15 7.91632710E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 0 13 0.E+00 4.66796968E-04 0.E+00 -1.17957558E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 1 14 1.09946596E-16 2.52160001E-03 1.69024006E-15 -7.91632710E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 2 15 -1.14832148E-16 -7.09955076E-04 -5.94043515E-16 2.38542576E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 3 3 16 -5.25533553E-18 5.74114831E-04 -3.70079029E-16 -2.64701447E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 4 -4 17 4.94473493E-17 8.06437880E-04 -9.23437474E-16 -2.37542253E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 4 -3 18 4.68841179E-17 -2.84229742E-04 8.36550189E-17 1.08576915E-03 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 0.E+00 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list
Re: [Wien] QTL quantization axis for Y_lm orbitals
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: 1.00 0.50 0.00 112 12 W 1 1 8 jatom,nemin,nemax 1 ATOM 1 1.8018018018018018E-002 NUM, weight 0 0 1 2.60221268E-16 0.E+00 -5.40303983E-16 0.E+000.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 1 -1 2 2.86916281E-16 -4.69385598E-03 -2.0014E-15 1.39370083E-020.E+00 0.E+003.39480612E-14 -6.74796430E-010.E+00 0.E+00 1 0 3 -0.E+00 -2.00964551E-030.E+00 5.96704418E-030.E+00 0.E+00 -0.E+00 -2.88909932E-010.E+00 0.E+00 1 1 4 2.86916281E-16 4.69385598E-03 -2.0014E-15 -1.39370083E-020.E+00 0.E+00 3.39480612E-14 6.74796430E-010.E+00 0.E+00 2 -2 5 -2.42907691E-16 2.49342676E-03 -1.73032916E-16 -5.78839244E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 -1 6 1.82264517E-16 -7.54868519E-04 -4.65058419E-17 1.75239766E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 0 7 -4.15664411E-16 0.E+002.83273479E-16 -0.E+00 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 1 8 -1.82264517E-16 -7.54868519E-044.65058419E-17 1.75239766E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 2 9 -2.42907691E-16 -2.49342676E-03 -1.73032916E-16 5.78839244E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 -3 10 -5.25533553E-18 -5.74114831E-04 -3.70079029E-16 2.64701447E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 -2 11 1.14832148E-16 -7.09955076E-045.94043515E-16 2.38542576E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 -1 12 1.09946596E-16 -2.52160001E-031.69024006E-15 7.91632710E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 0 13 0.E+00 4.66796968E-040.E+00 -1.17957558E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 1 14 1.09946596E-16 2.52160001E-031.69024006E-15 -7.91632710E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 2 15 -1.14832148E-16 -7.09955076E-04 -5.94043515E-16 2.38542576E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 3 16 -5.25533553E-18 5.74114831E-04 -3.70079029E-16 -2.64701447E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 4 -4 17 4.94473493E-17
Re: [Wien] QTL quantization axis for Y_lm orbitals
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: 1.00 0.50 0.00 112 12 W 1 1 8 jatom,nemin,nemax 1 ATOM 1 1.8018018018018018E-002 NUM, weight 0 0 1 2.60221268E-16 0.E+00 -5.40303983E-16 0.E+000.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 1 -1 2 2.86916281E-16 -4.69385598E-03 -2.0014E-15 1.39370083E-020.E+00 0.E+003.39480612E-14 -6.74796430E-010.E+00 0.E+00 1 0 3 -0.E+00 -2.00964551E-030.E+00 5.96704418E-030.E+00 0.E+00 -0.E+00 -2.88909932E-010.E+00 0.E+00 1 1 4 2.86916281E-16 4.69385598E-03 -2.0014E-15 -1.39370083E-020.E+00 0.E+00 3.39480612E-14 6.74796430E-010.E+00 0.E+00 2 -2 5 -2.42907691E-16 2.49342676E-03 -1.73032916E-16 -5.78839244E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 -1 6 1.82264517E-16 -7.54868519E-04 -4.65058419E-17 1.75239766E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 0 7 -4.15664411E-16 0.E+002.83273479E-16 -0.E+00 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 1 8 -1.82264517E-16 -7.54868519E-044.65058419E-17 1.75239766E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 2 2 9 -2.42907691E-16 -2.49342676E-03 -1.73032916E-16 5.78839244E-03 -0.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 -3 10 -5.25533553E-18 -5.74114831E-04 -3.70079029E-16 2.64701447E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 -2 11 1.14832148E-16 -7.09955076E-045.94043515E-16 2.38542576E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 -1 12 1.09946596E-16 -2.52160001E-031.69024006E-15 7.91632710E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 0 13 0.E+00 4.66796968E-040.E+00 -1.17957558E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 1 14 1.09946596E-16 2.52160001E-031.69024006E-15 -7.91632710E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 2 15 -1.14832148E-16 -7.09955076E-04 -5.94043515E-16 2.38542576E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 3 3 16 -5.25533553E-18 5.74114831E-04 -3.70079029E-16 -2.64701447E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 4 -4 17 4.94473493E-17 8.06437880E-04 -9.23437474E-16 -2.37542253E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 4 -3 18 4.68841179E-17 -2.84229742E-048.36550189E-17 1.08576915E-030.E+00 0.E+00 0.E+00 0.E+000.E+00 0.E+00 -- PD Dr. Lukasz Plucinski Group Leader, FZJ PGI-6 https://electronic-structure.fz-juelich.de/ Phone: +49 2461 61 6684 (sent from 9600K) -- This email has been checked for viruses by Avast antivirus software. www.avast.com 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
Re: [Wien] QTL quantization axis for Y_lm orbitals
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 Date: 22/12/2022, 18:12 To: wien@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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at
