Lars Nordström

Yes Long, you are right in principle that makes sense. As it is implemented now you need DFT+U in order to calculate tensor moments, but you can set U to zero ... Depending on your choice of input (inptftu) it would correspond to: setting both U and J to zero (1) all l+1 number of parameters to zero (2 or 3) or U to zero (5). The first version (1) would still give a small DFT+U effect from higher Slater parameters ... I would recommend to always use version 5, but since no other code has it implemented...

Dear Long! I am not 100% sure what you are aiming at, but the paper you refer to discuss an implementation in Wien2k that is corresponding to the DFT+U implemented in ELK, with spherical invariance etc … (but if I recall correct the Wien2k implementation still uses a spherically non-invariant basis, in contrast to ELK.) The orbital polarization mentioned in Wien2k is probably another, pre-DFT+U, approach which is simpler but less correct, by Brooks et al. I compare these two approaches in a paper...

Dear Cy, Congratulations you have passed first level, to read the manual. Next level is to understand the manual. (I will give you a free hint: read the beginning of the manual) If you pass next level, you are allowed to be active in this forum. Until then, take care! /Lars

Dear Cy, All "freshers" should read the manual, do you agree? I doubt you have read the manual distributed with the code and downloadable from homepage. In the manual you will find how the k-point grid is set up. If you are too lazy to do that as a courtesy I will give you a summary of theinformation you would find: there is a variable called VKLOFF that shifts the k-point mesh in a way that is common in special k-point approaches. "Vlkoff settings confuse and stop fresher to use elk in their future...

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