[Wannier] Dissimilar results in band structures for a system obtained from Wannier90

[Nicola Marzari]

Well, the obvious thing to do is making sure your
inputs are exactly identical, you re-run the calculations
to make sure the error shows up again, and then you start
doing a diff in the output files of quantum-espresso, and
see where there is a difference.

				nicola



On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
> Dear Wannier90 users,
>
> I am trying to calculate wannier functions for phosphorene using
> wannier90. first I tried to plot band structure using both
> quantum-espresso and wannier90. Results were in good agreement. Now I
> have upgraded espresso to 5.1.2 version but with the same inputs the
> obtained results are not similar.
> All files are attached and here in .win input:
>
> num_bands        = 10
> num_wann         = 10
> num_iter         = 500
>
> Begin Unit_Cell_Cart
> Bohr
>      6.282237122     0.000000000     0.0000000000
>      0.000000000     8.651074073     0.0000000000
>      0.000000000     0.000000000     26.456165734
> End Unit_Cell_Cart
>
> Begin Atoms_Frac
> P1        0.010000000   0.086656382   0.152592466
> P1        0.010000000   0.913343530   0.001000000
> P2        0.510000000   0.413343618   0.152592466
> P2        0.510000000   0.586656470   0.001000000
> End Atoms_Frac
>
> Begin Projections
> P1:sp3
> P2:py
> End Projections
>
> bands_plot = true
>
> begin kpoint_path
> G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
> x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
> S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
> Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
> end kpoint_path
>
> mp_grid = 12 12 1
>
> begin kpoints
>    0.00000000  0.00000000  0.00000000
>   .
>   .
>   .
>    0.91666667  0.91666667  0.00000000
> End Kpoints
>
> I would greatly appreciate it if you kindly give me some hints.
>
> Best regards,
>
> --
> Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)
>
>
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> Wannier mailing list
> Wannier at quantum-espresso.org
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>

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL