[QE-developers] a bug at PP/src/cube.f90(116-123)

[Paolo Giannozzi]

Thank you - Paolo

On Sat, Jan 23, 2021 at 4:27 AM 西原慧径 <nisihara225 at gmail.com> wrote:

> Dear developers of QE,
>
> The subroutine "write_cubefile_new" (PP/src/cube.f90), which writes
> B-splined cubefile, may have a bug.
> The lines 116-123 are to be the following:
>
>   call bbox(x0, bbmin, bbmax)
>   call bbox(x0+m1*e1, bbmin, bbmax)
>   call bbox(x0+m2*e2, bbmin, bbmax)
>   call bbox(x0+m3*e3, bbmin, bbmax)
>   call bbox(x0+m1*e1+m2*e2, bbmin, bbmax)
>   call bbox(x0+m2*e2+m3*e3, bbmin, bbmax)
>   call bbox(x0+m3*e3+m1*e1, bbmin, bbmax)
>   call bbox(x0+m1*e1+m2*e2+m3*e3, bbmin, bbmax)
>
> Best,
> Satomichi
>
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>


-- 
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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