[Pw_forum] A problem K_POINTS nq and q2r.x in calculation of dispersion curve and DOS.
giannozz at nest.sns.it
Thu Oct 25 11:01:25 CEST 2007
On Oct 25, 2007, at 3:12 , shoutian sun wrote:
> > ibrav= 2, celldm(1) =7.6197064734844, nat= 1, ntyp= 1
this is a cubic (fcc) lattice, with full cubic (O_h) symmetry
> > nq1=3, nq2=2, nq3=2
this grid does not have cubic symmetry, so...
> > q not allowed
Paolo Giannozzi, Dept of Physics, University of Udine
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