Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

2016-05-16 Thread saurabh singh
Thank you Gavin Abo, I got your point. As I understood from this forum discussions, for Rhombohedral lattice one should always use primitive basis coordinate of high symmetry point for generating case.klist_band using xcrysden. In my case compound have space group R-3c (167) and lattice parameter

Re: [Wien] fold2Bloch installation problem.

2016-05-16 Thread Dr. Sanjeev Kumar Srivastava
In continuation with my last mail.. Sorry! The angry faces represent just the set of characters x( Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302

Re: [Wien] fold2Bloch installation problem.

2016-05-16 Thread Dr. Sanjeev Kumar Srivastava
Dear Oleg/Gavin/Wien2K users I am trying to follow the instructions. However, I am getting the following error in MatLab: >> ubs_dots ??? Error using ==> axis>LocSetLimits Vector must have 4, 6, or 8 elements. Error in ==> axis at 96

Re: [Wien] fold2Bloch installation problem.

2016-05-16 Thread Dr. Sanjeev Kumar Srivastava
Once again, the angry faces are a combination of x and (. Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office)

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

2016-05-16 Thread Peter Blaha
Checkout the pictures of the space group in the 2 settings. It should be pretty clear. Am 16.05.2016 um 08:50 schrieb saurabh singh: Thank you so much Peter BLAHA Sir for your valuable suggestion . I have another query, In the Bilbao crystallographic server the k-vector description is given in

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

2016-05-16 Thread Juan Manuel Perez Mato
> El 16/5/2016, a las 8:50, saurabh singh escribió: > > Thank you so much Peter BLAHA Sir for your valuable suggestion . > I have another query, In the Bilbao crystallographic server the k-vector > description is given in the two basis i.e. Primitive basis and

Re: [Wien] fold2Bloch installation problem.

2016-05-16 Thread Dr. Sanjeev Kumar Srivastava
Dear Gavin Thanks a lot. It just worked so smoothly! I realize now that instead of downloading the package, I was saving individual files from web and that led to the html thing. Best regards Sanjeev Dr. Sanjeev Kumar

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

2016-05-16 Thread saurabh singh
Thank you so much Peter BLAHA Sir for your valuable suggestion . I have another query, In the Bilbao crystallographic server the k-vector description is given in the two basis i.e. *Primitive basis and **Conventional basis *. In the user manual of Wien2k section 7.5.3 page 120, ix,iy,iz, defines

Re: [Wien] fold2Bloch installation problem.

2016-05-16 Thread Dr. Sanjeev Kumar Srivastava
Dear Gavin/Wien2K users Can I get the next set of instructions - how to plot the bandstructure after the unfolding? Best regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of

Re: [Wien] fold2Bloch installation problem.

2016-05-16 Thread Oleg Rubel
Please check fold2Bloch/Utils/ubs_dots.m It is a matlab script. Variables in “Init. parameters” section should be modified for your individual structure. If I recall correctly, matlab R2014a was the latest version that creates “petty” dot plots. Mathworks modified their plot engine later and

[Wien] Wien2kwannier with SOC (Spin-polarised case)

2016-05-16 Thread Guanxiong Qu
Dear Sir or Madam, I am trying to conduct wannier function projection on magnetic (spin-polarized) system with spin orbit coupling using Wien2kwannier, as I calculated the system on Wien2k. I tried first on the Fe case. I could converge a calculation on Wien2k, while I am confused with the

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

2016-05-16 Thread Gavin Abo
The xcrysden.klist outputted by XCrysDen [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html ] and used as the case.klist_band input for WIEN2k for an R lattice should use the primitive reciprocal vectors [