[Pw_forum] Segmentation fault in bands.x
paolo.giannozzi at uniud.it
Tue Feb 25 20:56:47 CET 2014
On Tue, 2014-02-25 at 12:29 -0500, Keivan Esfarjani wrote:
> about a week ago I sent this message about getting segmentation fault error when running bands.x on the QE examples, and got no answer.
> I could not find anything related to this in the previous discussions in the forum.
but you could have found this in the FAQ:
> In another similar run for SiC, [...]
> Error in routine punch_band_2d (1):
> Problems with k points
> In this case, the message says problems with kpoints,
> but pw.x ran the previous band structure calculation job with success.
$ grep 'Problems with k points' PP/src/*f90
PP/src/bands.f90: 'Problems with k
The error is in PP/src/bands.f90, subroutine punch_band_2d. Its header
! This routine opens a file for each band and writes on output
! kx, ky, energy,
! kx, ky, energy
! .., .., ..
! where kx and ky are proportional to the length
! of the vectors k_1 and k_2 specified in the input of the 2d plot.
! The k points are supposed to be in the form
! xk(i,j) = xk_0 + dkx *(i-1) + dky * (j-1) 1<i<n1, 1<j<n2
! kx(i,j) = (i-1) |dkx|
! ky(i,j) = (j-1) |dky|
are those conditions verified?
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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