Dear Swaroop,
Which are the values of the mesh in the previous CG steps?
Are they very different? Maybe we can guess what is going on.
Regards,
Eduardo
On 23/05/2008, at 14:24, M.Sairam Swaroop wrote:
Dear Eduardo
We have compiled siesta with a 64 bit compiler and we have allowed
for a
variable cell CG minimization. siesta was able to diagonalize the
hamiltonian in the first CG step. We need these many k-points due to
the
periodicity in the system. Are there any issues with variable cell
calculations and mesh rebuilding.
please do help us out. If there are any other inputs that i should
provide
then please so let me know.
regards
swaroop
