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
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