> 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 Conventional
> basis . In the us
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
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 wan
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 ackn
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 [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/
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 s
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
L
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
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)
Hi,
I want to calculate the magnetic exchange J. Is it a reasonable
approximation to first converge to the desired magnetic state
self-consistently and then swap the spin up charge with the spin down
charge of a particular ion (case.valclmup, case.valclmdn and case.clmup,
case.clmdn) and do runsp_l
Selection of a MEANINGFUL "bandstructure" for these low-symmetry phases
is a non-trivial task. You have to experiment a bit and checkout which
directions are meaningful and give new information.
Gama-T-L-FB-Gama-T-L
does not sound very "meaningful" (why do you repeat Gamma-L-T ? how do
you c
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