Dear Robert, Thank you for such quick reply, I've increased the number of k-points to 4x4x4, so there are 32 irreducible k-points now (with shift): 1 1 1 1 8 2.0 -7.0 1.5 64 k, div: ( 4 4 4) 2 1 1 3 8 2.0 3 1 1 5 8 2.0 4 1 1 7 8 2.0 5 1 3 1 8 2.0 6 1 3 3 8 2.0 7 1 3 5 8 2.0 8 1 3 7 8 2.0 9 1 5 1 8 2.0 10 1 5 3 8 2.0 11 1 5 5 8 2.0 12 1 5 7 8 2.0 13 1 7 1 8 2.0 14 1 7 3 8 2.0 15 1 7 5 8 2.0 16 1 7 7 8 2.0 17 3 1 1 8 2.0 18 3 1 3 8 2.0 19 3 1 5 8 2.0 20 3 1 7 8 2.0 21 3 3 1 8 2.0 22 3 3 3 8 2.0 23 3 3 5 8 2.0 24 3 3 7 8 2.0 25 3 5 1 8 2.0 26 3 5 3 8 2.0 27 3 5 5 8 2.0 28 3 5 7 8 2.0 29 3 7 1 8 2.0 30 3 7 3 8 2.0 31 3 7 5 8 2.0 32 3 7 7 8 2.0 Could you please say whether they are correct and not double each other?
Thank you for your help! Maxim 17.09.2010 15:49, Robert Laskowski ?????: > Hi, > usually to get an elegant DOS more k-points are required then in the scf. > Assuming your charge and potential are converged vs number of k-points. > For dos doubling this number in each direction, usually is fine. And, yes, you > can reuse your potential, you do not need to run the scf cycle, just run kgen, > lapw1 and lapw2 -qtl. > > regards > > Robert