Lars Nordström

Dear Ronald! Nice to "meet" you again.,at least if you are the one I think. I remember with pleasure my visit to Carnegie Lab around 96' when Igor was still there and I was at NRL. I am not 100% sure about your problem, but ... If you put the quantization axis along x there would probably be no splitting of "up" and "down" spins as the band structure part assumes a quantization axis along z. But in order to fully understand your problem I have some questions for you: Without spin orbit orbit coupling...

Or, if you instead want to include some 5f-character in the valence bands, you can add a local orbital in the species file ... 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb. --- 6->7 , ie one extra local orbital 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord. --- the extra lo taking care of f-character (l=3)...

Dear Ssingh, It seems to be a mix up of conventional cell which is face centered cubic and primitive cell that is cubic. I have no idea why ... Maybe you can send me the GEOMETRY.OUT you try to plot? In general, at Bilbao web-page you can see the Wyckoff positions of Space group #225 at the top you can read beneath Coordinates the four face centering vectors which bring you from primitive to conventional site. Non-trivial "Coordinates" indicate that they use multiplicity for a conventional site and...

Dear topgun, this is not related to the earlier problem you had with accuracy, In fact this result it is not even in error. Unfortunately the international crystallograhic association long ago decided that the Wyckoff multiplicity is referred to the conventional cell not the primitive. Elk will use the primitive and since the concentional cell is four times larger than the primitive, the site 4a has only one site per (primitive) cell ... Sincerely, Lars

Dear Top Gun, For the H at wyckoff site 4d you need to give 1/3 and 2/3 in higher precision, otherwise the rounding of error will give 12 sites that are extremely close by since Elk uses a smaller criterion for when they are equivalent . Good luck! Lars Nb: the 0.33333 for the Y site might seemingly be 1/3, but it is in fact a free parameter of the 6f wyckoff position ...

Dear Casey, I forgot to point out two points. 1) The python-script assumes spin-orbit coupling. That is that rotations regards both orbital and spin space. But that is also assumed in tabulations of crystallographic space groups as those in the Bilbao crystallographic server. When spin polarized set up but without spin-orbit coupling the SYMCRYS.OUT file is too general for Bilbao as they take the form as described by Kay. 2) Please be aware that if the atomic positions are obtained by lattice optimisation,...

Dear Casey, I actually have created a python script which I think does what you want. . It reads your SYMCRYS.OUT and produce a format that is readable by Bilbao and their web-program "Identify Group" at https://www.cryst.ehu.es/cgi-bin/cryst/programs/checkgr.pl?tipog=gesp You just run it with python3 SymCrys2xyz.py in a directory where you have a SYMCRYS.OUT file. for BaTiO3 with lattice input in elk.in: scale 7.46 avec 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000...

Dear Casey, I actually have created a python script which I think does wha you want . It reads your SYMCRYS.OUT and produce a format that is readable by Bilbao and their web-program "Identify Group" at https://www.cryst.ehu.es/cgi-bin/cryst/programs/checkgr.pl?tipog=gesp You just run it with python3 SymCrys2xyz.py in a directory where you have a SYMCRYS.OUT file. for BaTiO3 with lattice input in elk.in: scale 7.46 avec 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000...