[Wien] I want to calculate FeNi with lower symmetry

[Torsten Andersen]

Dear Yasuharu Shiraishi,

yasuharu_shiraishi at fujifilm.co.jp wrote:
> Dear Torsten Andersen,
> 
> Thank you !!
> and Sorry, I use different font now.

No problem.

> 
> I want to calculate FeNi with lower symmetry because I want to know total
> energy dependence of symmetry.
> 
> I want to calculate total energy as possible as I can which order is
> 0.01mRy.
> 
> If I change symmetry, Is the total energy same which order is 0.01mRy?

That is 10 micro-Ry, which is achievable...

if
1) you use the same k-points in the full BZ - in case.klist the three 
numbers in the paranthesis should be the same for the two calculations

2) you have enough k-points

and
3) both the charge distance and the total energy are converged 
reasonably well,

then
4) the converged result should have the same total energy to within the 
specified convergence criterion.

If points 1) to 3) are not fulfilled I would not expect a useful result 
unless the number of k-points is very large.

> 
> And sorry, now I use symmetso, but I can not understand meaning of "A" and
> "B".

It is in the manual. "A" symmetries are the magnetic symmetries, and "B" 
symmetries are crystallographic, but not magnetic. Reducing your 
symmetry with symmetso _only_ works if the reduced symmetry you are 
looking for is the same as one of the magnetic symmetries...

> 
> Best Regards.
> Yasuharu Shiraishi
> 

Best wishes,
Torsten Andersen.

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/