[Wannier] wannier90.amn has not the right number of projections

[Mostofi, Arash]

Dear Sadegh,

If I were to hazard a guess, I’d say that you are probably studying CH3NH3PbI3? Since you have asked the code to project onto 3 x p orbitals for each of Pb, I, C, and N, and 1 x s orbital for H, and assuming you are studying a single unit cell, that gives 24 projections in your simulation, which is more than 13 WFs specified by NUM_WANN.

If you haven’t yet done so, and if you are a new user of the code, please do work through the (lovingly created!) Wannier90 tutorial exercises (available at http://www.wannier.org/support/ and in the source distribution). These should help you learn how to run the code.

Best wishes,

Arash

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London




On 5 Apr 2023, at 12:14, Mohammad Sadegh Talezadehlari <mohammad.talezadehlari at uni-rostock.de<mailto:mohammad.talezadehlari at uni-rostock.de>> wrote:

Dear All,

I recently started using wannier90 interfaced with VASP.
In order to make wannier90 initial files I add below commands into my INCAR and I get the .amn, .mmn, .eig, and .win files correctly.

NBANDS = 32

NUM_WANN = 13
WANNIER90_WIN = "
Begin Projections
Pb:l=1
I:l=1
C:l=1
N:l=1
H:l=0
End Projections
"
I am also interested only in WF projections that's why I add num_iter = 0 into wannier90.win<http://wannier90.win/> file. Then I run wannier90, but I get below error:
"wannier90.amn has not the right number of projections"
My .amn file started with:
File generated by VASP: unknown system
          32          64          13
    1    1    1    0.000141938645    0.000006786219
    2    1    1   -0.000010929689   -0.000000532293
.
.
.

Can you please help me with this issue?

Kind regards,
Sadegh Talezadeh
University of Rostock



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