[QE-users] Found Rotation Not Compatible With FFT Grid

[Paolo Giannozzi]

On Sun, Aug 15, 2021 at 4:23 PM Truman Ng Yu <ngtruman at nus.edu.sg> wrote:

Running the following in QE 6.7 has no issues with pw.x and bands.x
>

"The following" differs from "the above".

The kind of problem you describe is invariably due to the usage of ibrav=0
with almost symmetric lattice parameters and/or atomic positions. In any
case, please open an issue on gitlab with all needed data (input and output
of ALL steps of the calculation) and a CLEAR description of what you did.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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