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

[西原慧径]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20210123/94e035d5/attachment.html>