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: http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2 > 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 points',1) The error is in PP/src/bands.f90, subroutine punch_band_2d. Its header says: ! 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? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
