the result discussion

[chao zhou]

i meet the warning: Warning: Please check if the noise level of Wannier function Hamiltonian to make sure it is much smaller than the exchange values.how to deal with it.

and how to check the orbital contribution from the wannier input as i upload it .and how to get TomASD software?thank you for your help

[Xu He]

Hi,

- To check the noise level, you can plot the band structure from the Wannier functions, and compare it with the DFT ones. Then you can get a estimation of the deviation.

- I don't fully understand the question. I guess you mean how to check the order of the orbitals? Unfortunately this depends on the DFT code you're using.The most probable order is perhaps the one in the section "Orbital Definitions" in the Wannier90 user's guide (https://github.com/wannier-developers/wannier90/raw/v3.1.0/doc/compiled_docs/user_guide.pdf). 

In your input file, the orbitals are defined:

begin projections
Mn: d
N  : p
end projections

So perhaps the Mn d orbitals are dz2, dxz, dyz, dx2-y2, dxy. But this need to be checked. You can first plot the Wannier functions and check, then you'll know the default order of the code you're using.

- I put the author of the "TomASD" code in CC.

Hi @Tom: What is the status of the code? Is it publicly available? And what is the proper name of it? Could I put a link in the TB2J documenation if it is availalbe?   Thanks!

Best wishes,

HeXu

On 8/31/21 2:12 PM, chao zhou wrote:

i meet the warning: Warning: Please check if the noise level of Wannier function Hamiltonian to make sure it is much smaller than the exchange values.how to deal with it.

and how to check the orbital contribution from the wannier input as i upload it .and how to get TomASD software?thank you for your help

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[chao zhou]

thank you, professor he,this helps me a lot,but what is CC?  

[Xu He]

CC is "carbon copy" 😁.

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[chao zhou]

thank you, maybe  this  program has not been released yet，Look forward to its release。