Dear Saswata, The force is so high because the density matrix is not converged. Increase the number of scf iterations (fdf label: MaxSCFIterations) and reduce the mixing of the density matrix (DM.MixingWeight)
Regards, Eduardo
Dear Saswata, The force is so high because the density matrix is not converged. Increase the number of scf iterations (fdf label: MaxSCFIterations) and reduce the mixing of the density matrix (DM.MixingWeight)
Regards, Eduardo