CCL: Dmol3 optimization failure

From: "Farid Etemadi" <farietemadi*_*yahoo.com>
Subject: CCL: Dmol3 optimization failure
Date: Sat, 14 Jul 2007 12:58:51 -0400

 Sent to CCL by: "Farid  Etemadi" [farietemadi[#]yahoo.com]
 I am trying to optimize Fe2 molecule using Dmol3. I have noticed that when I use
 the Fine quality calculation the optimization fails withing the first couple of
 iterations. I would really appreciate your help and comments. Below you may find
 my Dmol3 input parameters.
  Task parameters
 Calculate                     optimize
 Opt_energy_convergence        1.0000e-005
 Opt_gradient_convergence      2.0000e-003 A
 Opt_displacement_convergence  5.0000e-003 A
 Opt_iterations                50
 Opt_max_displacement          0.3000 A
 Symmetry                      off
  Electronic parameters
 Spin_polarization             restricted
 Charge                        0
 Basis                         dnp
 Pseudopotential               none
 Functional                    blyp
 Aux_density                   octupole
 Integration_grid              fine
 Occupation                    thermal 0.0050
 Cutoff_Global                 4.6000 angstrom
 Scf_density_convergence       1.0000e-006
 Scf_charge_mixing             0.2000
 Scf_iterations                1000
 Scf_diis                      6 pulay
  Print options
 Print                         eigval_last_it
  Calculated properties