[Wannier] [SUSPECT ATTACHMENT REMOVED] SCDM error- No Gamma point found

[Stepan Tsirkin]

Dear Roxana,

There is no attachment to your mail - either you forgot to attach, or 
the mailing list does not allow attachments. (try to share via link to 
file-sharing server). So, it is hard to judge, but the obvious reason 
could be that you are using SCDM, but your nscf calculation does not 
include Gamma point. The error  seems to be raised by this line of the 
code :

    IF (.not. found_gamma) call errore('compute_amn','No Gamma point 
found.',1)

https://github.com/wannier-developers/wannier90/blob/2b9973c12e85397fa9564370f6cced16f8428834/pwscf/v6.5/pw2wannier90.f90#L3423

which is part of "SUBROUTINE compute_amn_with_scdm"

The usage of pw2wannier interface is described in part 5.6 of the user 
guide : 
https://github.com/wannier-developers/wannier90/raw/v3.1.0/doc/compiled_docs/user_guide.pdf 


Also have a look at the tutorials.

I hope that my answer helps.

Best,

Stepan Tsirkin,

University of Zurich.



On 08.06.21 01:42, Roxana Morton wrote:
> Dear QE and Wannier90 users,
> I am experiencing an issue when I try to run pw2wannier.x where I get 
> the following error message. I am using QE 6.5 and my workflow is 
> attached.
>
> from compute_amn : error #         1
> No Gamma point found.
>
> Also, is there any documentation on how is the best way to define 
> pw2wannier.x parameters? I have not been able to find detailed 
> documentation on how to construct the input file (in comparison with 
> pw.x documentation <https://www.quantum-espresso.org/Doc/INPUT_PW.html>).
>
> Thank you,
>
> Roxana Morton
> PhD Student
> University of Nevada, Reno
> Reno, NV USA
>
> _______________________________________________
> Wannier mailing list
> Wannier at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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