[Wannier] about initial projections in seedname.win

[Hung Pham]

Did you check if two sets of projection functions lead to the same set of
MLWFs? (do they look the same? with the same spread?)
Is it possible that two inputs converged to two different local minima?


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On Mon, Mar 25, 2019 at 1:31 PM Duk-Hyun Choe <hoalad at gmail.com> wrote:

> Dear Wannier developers and users,
>
>  I am new to the Wannier90 code and trying to calculate the polarization
> of bulk BaTiO3.
>
>  I think the bulk polarization should not depend on the choice of initial
> projections once the convergence has reached but, strangely enough, the
> results seem to depend on the initial projections schemes.
>
>  For example, I tested two initial projections for BaTiO3.
>
> Case #1: atomic orbital projections
> dis_num_iter = 80000
> dis_mix_ratio = 0.9d0
> dis_conv_tol = 1.0d-9
>
> conv_window  = 100
> conv_tol = 1.0d-9
>
> search_shells = 50
>
> *Begin Projections*
> *Ba: s;px;py;pz*
> *O: sp3*
> *End Projections*
>
> guiding_centres = true
> #num_no_guide_iter = 20
>
> num_iter = 80000
> num_print_cycles = 100
>
> use_bloch_phases = F
>
> write_r2mn = true
> write_xyz = true
>
> num_bands = 32
> num_wann = 16
> ===========================================
>
> Case #2: random projections
> dis_num_iter = 80000
> dis_mix_ratio = 0.9d0
> dis_conv_tol = 1.0d-9
>
> conv_window  = 100
> conv_tol = 1.0d-9
>
> search_shells = 50
>
> *Begin Projections*
> *Random*
> *End Projections*
>
> guiding_centres = true
> #num_no_guide_iter = 20
>
> num_iter = 80000
> num_print_cycles = 100
>
> use_bloch_phases = F
>
> write_r2mn = true
> write_xyz = true
>
> num_bands = 32
> num_wann = 16
>
> ===================================================
>
> The only difference in the two input files is the Projections block.
>
> Although both cases are converged, the sum of wannier centers for the
> occupied bands are different for case 1 and case 2.
>
> Can anyone help me with this?
>
> Any comment and/or suggenstions would be very much appreciated.
>
> Thank you.
>
> Best,
>
> *|** Duk-Hyun Choe*, Post-doctoral fellow,
>   Department of Physics, Applied Physics, and Astronomy
>   Rensselaer Polytechnic Institute, Troy, NY, USA
>   E-mail: hoalad at gmail.com,  Tel: +1-518-687-4389
>   Home: https://sites.google.com/site/dhchoeprofile/
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>


-- 

Hung Q. Pham
Gagliardi Group
Office: Smith 101
Email: phamx494 at umn.edu

Department of Chemistry
University of Minnesota - Twin Cities, Minneapolis, MN 55455

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