Hey,

      I have done geometry optimization calculations for Co2B

nanocluster of 5X5X5 by using Dmol3. I got well-converged

self consistent results. Now I want to incerease the nanocluster

to 6X6X6 size but in this case I am not getting convergence.

We have done it for 1000 cycles I have used DNP basis set. I

tried by changing the orbital cut-off, integration accuracy etc from fine to

medium to coarse. I also changed the smearing value to 0.01 from 0.05. Also

done for both symmetry restricted and symmetry unrestricted. Yet I did not get

convergence. Could anyone please suggest what could be wrong with the

calculations and what should be done inorder to get convergence.

Thank you.

Asha