[Wannier] symmetry in Boltzwann

[Giovanni Pizzi]

For the mailing list, as a follow up:
the issue was that while the initial coordinates describe a system with tetragonal symmetry, the calculated Wannier functions do not satisfy the tetragonal symmetry (probably a tighter convergence may improve the situation) and therefore this is the cause for the difference between _xx and _yy components of the conductivity tensor.

Giovanni Pizzi

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 29 Sep 2015, at 12:07, Giovanni Pizzi wrote:

Dear Bin Xu,
as a first check, could you check if the Wannier functions you get are fully converged and if they are symmetric as expected?

Then, could you provide the input files, so I can check what is the problem?

It will be sufficient to have the .win file, the .chk file produced when the wannierization is reached (maybe converted to formatted form using the w90chk2chk.x command, described in the user guide) and the .eig file.
Please send me also the .wout files and the output of BoltzWann so we can check if convergence is achieved, etc.

As the files may be big, you can send them to me directly, and we will then report back to the mailing list with the results.

Giovanni

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 28 Sep 2015, at 22:55, Bin Xu wrote:

Hello,

I am a new user of wannier and Boltzwann. Recently I calculated the Fermi surface and conductivity of the tetragonal phase of SrTiO3. Overall the results are very nice, but I see one minor issue, i.e. the in-plane components of the conductivity tensor (sigma_xx and sigma_yy) are not fully symmetric. The difference is not very much (can be as large as a few percent), but it would be better to know if this is caused by my faulty usage (input etc...) or symmetrization of the code.

I use abinit (wannier 1.2) to generate the inputs for wannier and boltzwann, then run in stand alone mode (wannier 2.0) for the FS and transport. I've checked that the eig file is perfectly symmetric and the FS is also symmetric. It seems the tetragonal symmetry is only slightly broken in boltzwann.

Thanks in advance!
Bin Xu
--

University of Arkansas
Physics Department
Fayetteville, AR 72701
USA

Tel: 479-575-2019
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