Re: [Wien] case.almblm along used-defined quantization axis
Inlined ! Taking as an example the celebrated family of 2H TMDCs (bulk MoS2, WSe2, etc), sgroup will identify the space group 186, and create a case.struct with 3 atoms, each having 2 equivalent positions. Total unit cell has 6 atoms. I understand that each of the 2 equivalent atoms are related by inversion. > I have 4 questions to make sure I am not doing something completely wrong: 1. There are 6 atoms in the unit cell, but case.almblm seems to contain data for 3 atoms? This suggests that case.almblm contains data for inequivalent atoms only. Are the printed wave functions the ones inside the LAPW sphere of each first equivalent position (as defined in case.struct)? Of course only for the first of each inequivalent atoms. The rest can be produced by symmetry, see eg. case.output2 or the case.rotlm file) 2. Regarding loc-rot matrices. Actually, I think they are printed by x qtl into case.outputqup file. Can I just plug these matrices from case.outputqup into case.struct? Probably it works. I've probably never had a loc.rot. in a hexagonal system, but I think both matrices (from qtl and locrot) are in carthesian coordinates. (I'm not sure if you need to transpose the matrix, but there is a comment in qtlmain.f saying this matrix is written as in case.struct). In any case, I' try this also out using simpler transformations in case.inq. You can test this by comparing the qtl files from x qtl and x lapw2 -qtl Do you really want the z-axis pointing into the hexagonal 111 direction ?? It seems strange to me: You put the magnetization direction into 001, but want z in 111 ? 3. What are the matrices in the case.rotlm (they don't depend on the settings in case.inq)? Can I ignore these? This is obviously the reciprocal Bravais matrix ( eg. Z: 2 pi/24 ~= 0.25) and the other matrices transform the equivalent atoms into the first one. 4. The original loc-rot matrices in case.struct must be related to some real or reciprocal space directions. What are these directions for hexagonal and rhombohedral lattices? Is this starting coordinate system referenced to real space or reciprocal space vectors? It is obviously real space. The hexagonal real space axis are defined such that the cart. y and hex. b axis coincide and there is a 120 degree angle. PS: Both real and rec. bravais matrices are printed in several output files Important files for this test case are pasted below. Best, Lukasz case.inq -9.0 3.0 Emin Emax 3 number of atoms 1 88 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 1 1 1 2 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 1 1 1 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 1 1 1 case.struct H 3 186 RELA 6.202084 6.202084 24.447397 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 2 ISPLIT= 4 -1: X=0.6667 Y=0.3334 Z=0. Se1 NPT= 781 R0=.5 RMT= 2.33000 Z: 34.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.63179000 MULT= 2 ISPLIT= 4 -2: X=0.3334 Y=0.6667 Z=0.13179000 W 1 NPT= 781 R0=.05000 RMT= 2.45000 Z: 74.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.76358100 MULT= 2 ISPLIT= 4 -3: X=0.6667 Y=0.3334 Z=0.26358100 Se2 NPT= 781 R0=.5 RMT= 2.33000 Z: 34.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 A 1 so. oper. type orig. index 0-1 0 0. 1-1 0 0. 0 0 1 0. 2 A 2 -1 1 0 0. -1 0 0 0. 0 0 1 0. 3 A 3 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 4 A 4 0 1 0 0. -1 1 0 0. 0 0 1 0.5000 5 A 5 1-1 0 0. 1 0 0 0. 0 0 1 0.5000 6 A 6 0-1 0 0. -1 0 0 0. 0 0 1 0. 7 B 7 -1 1 0 0. 0 1 0 0. 0 0 1 0. 8 B 8 1 0 0 0. 1-1 0 0. 0 0 1 0. 9 B 9 0 1 0 0. 1 0 0 0. 0 0 1 0.5000 10 B 10 1-1 0 0. 0-1 0 0. 0 0 1 0.5000 11 B 11 -1 0 0 0. -1 1 0 0. 0 0 1 0.5000 12 B 12
Re: [Wien] case.almblm along used-defined quantization axis
Dear Prof. Blaha, Thank you for the quick response. Unfortunately some things are still unclear. Taking as an example the celebrated family of 2H TMDCs (bulk MoS2, WSe2, etc), sgroup will identify the space group 186, and create a case.struct with 3 atoms, each having 2 equivalent positions. Total unit cell has 6 atoms. I understand that each of the 2 equivalent atoms are related by inversion. I have 4 questions to make sure I am not doing something completely wrong: 1. There are 6 atoms in the unit cell, but case.almblm seems to contain data for 3 atoms? This suggests that case.almblm contains data for inequivalent atoms only. Are the printed wave functions the ones inside the LAPW sphere of each first equivalent position (as defined in case.struct)? 2. Regarding loc-rot matrices. Actually, I think they are printed by x qtl into case.outputqup file. Can I just plug these matrices from case.outputqup into case.struct? 3. What are the matrices in the case.rotlm (they don't depend on the settings in case.inq)? Can I ignore these? 4. The original loc-rot matrices in case.struct must be related to some real or reciprocal space directions. What are these directions for hexagonal and rhombohedral lattices? Is this starting coordinate system referenced to real space or reciprocal space vectors? Important files for this test case are pasted below. Best, Lukasz case.inq -9.0 3.0 Emin Emax 3 number of atoms 1 88 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 1 1 1 2 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 1 1 1 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 1 1 1 case.struct H3 186 RELA 6.202084 6.202084 24.447397 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 2 ISPLIT= 4 -1: X=0.6667 Y=0.3334 Z=0. Se1NPT= 781 R0=.5 RMT= 2.33000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.63179000 MULT= 2 ISPLIT= 4 -2: X=0.3334 Y=0.6667 Z=0.13179000 W 1NPT= 781 R0=.05000 RMT= 2.45000 Z: 74.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.76358100 MULT= 2 ISPLIT= 4 -3: X=0.6667 Y=0.3334 Z=0.26358100 Se2NPT= 781 R0=.5 RMT= 2.33000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 A 1 so. oper. type orig. index 0-1 0 0. 1-1 0 0. 0 0 1 0. 2 A 2 -1 1 0 0. -1 0 0 0. 0 0 1 0. 3 A 3 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 4 A 4 0 1 0 0. -1 1 0 0. 0 0 1 0.5000 5 A 5 1-1 0 0. 1 0 0 0. 0 0 1 0.5000 6 A 6 0-1 0 0. -1 0 0 0. 0 0 1 0. 7 B 7 -1 1 0 0. 0 1 0 0. 0 0 1 0. 8 B 8 1 0 0 0. 1-1 0 0. 0 0 1 0. 9 B 9 0 1 0 0. 1 0 0 0. 0 0 1 0.5000 10 B 10 1-1 0 0. 0-1 0 0. 0 0 1 0.5000 11 B 11 -1 0 0 0. -1 1 0 0. 0 0 1 0.5000 12 B 12 case.outputqup produced by x qtl (this quite large file, I only paste first lines) -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= WSe2 s-o calc. M|| 0.00 0.00 1.00 LATTICE = H LATTICE CONSTANTS ARE=6.2020840 6.2020840 24.4473970 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA BR1, BR2 1.16980 0.58490 0.0 1.16980 0.58490 0.0 0.0 1.01308 0.0 0.0 1.01308 0.0 0.0 0.0 0.25701 0.0 0.0 0.25701 IORD= 12 atom 1; type 1; qsplit= 88; for L= 0 1 2 Symmetrization over eq. k-points is not performed allowed for invariant DOS New z axis ||1. 1. 1. LATTICE:H New local rotation matrix in global orthogonal system new x
Re: [Wien] case.almblm along used-defined quantization axis
For this purpose you can simply redefine the loc.rot. in case.struct in the way you want it and then call lapw2. PS: The lapw2-call in x qtl is only to get a proper EF and weight files. Am 18.03.2023 um 22:15 schrieb pluto via Wien: Dear All, I am again coming back to the Ylm band characters etc... This command x lapw2 -up -so -alm -qtl -band produces case.almblm file. I am guessing that here the quantization axis (i.e. the direction of pz and dz2, the z-axis) is oriented along the axis defined by the local-rotation-matrices in case.struct (actually can be different for each atom). However, I am interested to have case.almblm file along the quantization axis user-defined in case.inq. I tried running x qtl -band -up -alm -so But this did not produce case.almblm file. Actually from the :log file I can see that x qtl is calling lapw2: Sat Mar 18 09:37:27 PM CET 2023> (x) qtl -band -up -alm -so Sat Mar 18 09:37:27 PM CET 2023> (x) lapw2 -fermi -so -up Is there any way of printing case.almblm file with the user-defined quantization axis? x qtl produces case.rotlm, which I believe contains new local-rotation-matrices. Perhaps I can manually plug these matrices somewhere (in case.struct ?) as an input for x lapw2? Best, Lukasz ___ 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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
