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 <--