Hello. I've been running into an issue with the geometry optimization not stopping even after reaching the energy and gradient convergence criteria. This is random, and sometimes it does stop. Most of the times, however, the optimization continues until the maximum number of steps is reached. Here is the input file (I am using Materials Studio 2023):
# Task parameters <--
Calculate optimize <--
Opt_energy_convergence 2.0000e-005 <--
Opt_gradient_convergence 1.0000e-003 A <--
Opt_displacement_convergence 1.0000e-006 A <--
Opt_iterations 900 <--
Opt_max_displacement 0.03 A <--
Opt_Scale_Vdw 0.1 <--
Initial_hessian improved <--
Symmetry on <--
Max_memory 2048 <--
File_usage smart <--
Scf_density_convergence 1.000000e-005 <--
Scf_charge_mixing 2.000000e-001 <--
Scf_diis 6 pulay <--
Scf_iterations 200 <--
<--
# Electronic parameters <--
Spin_polarization unrestricted <--
Spin 0 <--
Charge 1 <--
Basis dnp <--
Pseudopotential ecp <--
Functional b3lyp <--
Aux_density octupole <--
Integration_grid medium <--
Occupation thermal 0.0050 <--
Cutoff_Global 4.3000 angstrom <--
<--
# Internal constraints <--
Opt_constraint <--
93 85 0 0 2.222005
# Calculated properties <--
Mulliken_analysis charge <--
Hirshfeld_analysis charge
At the end of the file, all the steps have no change in energy and small gradient, like this:
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 900 -1941.7472953 0.0000000 0.000027 0.000033
I realize the displacement convergence is very strict, and I do not plan for it to reach convergence, however, it should (and has for a long time) stop with only energy and gradient convergence, as I am not using the Opt_Converge_All option. If you could help me solve this issue, it would be much appreciated. Thank you in advance.
