Dear Colleagues

Hi

I am trying to calculate "Geometry optimization" along Frequency (ZPE) by Dmol3 for NiO and CuO. But there is an error. The error is mentioned in the following:

Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel

or modify/delete "Occupation  Thermal" in the input file.

You may also need to change spin or use symmetry.

Resubmit DMol3.

Message: DMol3 job failed

Error: DMol3 exiting

And also as you can see from following images, convergence and energies figures are empty. Just there are 2 yellow and green points on the y axis.

After that I did some changes in input files, such as;

• Increased the SCF convergence requirement to 1e-4 (from 1e-5)
• Increased the max number of SCF cycles to 1000 (from 50)
• Increased the DIIS size to 10 (from 6)
• Enabled and increased smearing (at 0.08 Ha)
• I changed spin and also I used symmetry

I would appreciate any help in resolving this matter.Thanks

Best regards

Reza

The inputs are;

# Task parameters                                                                                                                 

Calculate     optimize                                                                                            

Opt_energy_convergence                2.0000e-006                                                                                         

Opt_gradient_convergence              2.0000e-004 A                                                                                        

Opt_displacement_convergence      5.0000e-004 A                                                                                        

Opt_iterations                                100                                                                                                  

Opt_max_displacement                  0.3000 A

Symmetry                      off                                                                                                   <--

Max_memory                    8190                                                                                                  <--

                                                                                                                                    <--

# Electronic parameters                                                                                                             <--

Spin_polarization             unrestricted                                                                                          <--

Charge                        0                                                                                                     <--

Basis                         dnp                                                                                                   <--

basis_version                 basfile_v4.4                                                                                          <--

Pseudopotential               dspp                                                                                                  <--

Functional                    rpbe                                                                                                  <--

Aux_density                   octupole                                                                                              <--

Integration_grid              fine                                                                                                  <--

Occupation                    thermal 0.0500                                                                                        <--

Cutoff_Global                 4.5000 angstrom                                                                                       <--

Scf_density_convergence       1.0000e-006                                                                                           <--

Scf_charge_mixing             0.2000                                                                                                <--

Scf_spin_mixing               0.5000                                                                                                <--

Scf_iterations                400                                                                                                   <--

Scf_diis                      6 pulay          

# Calculated properties                                                                                                             <--

Frequency_analysis            on                                                                                                    <--