Hi Robert, Thank you for your support. The problem is solved now. I got fine graphs for Ti and Fe DOS.
Best regards, Maxim Rakitin 17.09.2010 17:56, Robert Laskowski ?????: > Hi, > if you did it with kgen, there is no reason not to trust the list, actual > number in IBZ depends on symmetry operations you have. > > regards > > Robert > > On Friday 17 September 2010 12:18:58 Maxim Rakitin wrote: >> 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 >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
