On Apr 18, 2011, at 12:32 , yumin qian wrote: > > what I mean is when I use the kvec_FS.x to generate > the k-points and add the k-points to the the input file > for the nscf calculation. I run the pw.x the output give > > > from tetrahedra : error # 1 > > cannot remap grid on k-point list
you cannot do this. pw.x with tetrahedra works only if the (unshifted) k-point grid is provided via keywords K_POINTS automatic N1 N2 N3 0 0 0 P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
