Hi Dear Colleagues
I am doing absorption of N2O on NiO (100). My problem is about Convergence in Geometry Optimization.
Actually at the first I did simulation in GGA, PBE with smearing value 0.005 and 0.05 but it did not converge.
However, LDA is less accurate than GGA but I started my simulations with LDA, PWC because of convergence.
Unfortunately, it did not converge again even by LDA in the both of smearing value 0.05 and 0.005.
I did all possible corrections such as:
1. Increasing smearing value (even 0.1 Ha)
2. Decreasing Scf_charge_mixing & Scf_spin_mixing from 0.2 &0.5 to 0.1 & 0.4
3. Increasing SCF- DIIS from 6 to 10
4. Opt_iterations from 100 to 500
5. And also I did simulations by LDA in the coarse quality.
The "input file" & "Message of outmol file" & figures are in the following:
Input file:
# 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 100 <--
Opt_max_displacement 0.3000 A <--
<--
# Cartesian constraints <--
Opt_fixed <--
1 XYZ
3 XYZ
5 XYZ
7 XYZ
9 XYZ
11 XYZ
13 XYZ
15 XYZ
17 XYZ
19 XYZ
21 XYZ
23 XYZ
25 XYZ
27 XYZ
29 XYZ
31 XYZ
33 XYZ
35 XYZ
37 XYZ
39 XYZ
41 XYZ
43 XYZ
45 XYZ
47 XYZ
49 XYZ
51 XYZ
53 XYZ
55 XYZ
57 XYZ
59 XYZ
61 XYZ
63 XYZ
Symmetry off <--
Max_memory 8190 <--
<--
# Electronic parameters <--
Spin_polarization unrestricted <--
Charge 0 <--
Basis dnp <--
basis_version basfile_v4.4 <--
Dftd OBS <--
Pseudopotential vpsr <--
Functional pwc <--
Aux_density octupole <--
Integration_grid fine <--
Occupation thermal 0.0500 <--
Cutoff_Global 5.4000 angstrom <--
Scf_density_convergence 1.0000e-006 <--
Scf_charge_mixing 0.2000 <--
Scf_spin_mixing 0.5000 <--
Scf_iterations 1000 <--
Scf_diis 6 pulay <--
<--
# Kpoint definition file (intervals/offset): <--
Kpoints file 3 3 1 0.0000 0.0000 0.0000 <--
NiO__1_0_0_.kpoints
<--
# Calculated properties <--
Frequency_analysis on <--
______________________________________________________________________>8
Outmol Message:
Error: SCF iterations not converged in 1000 iterations
DELTE = -1.000000000000000E-002
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
DMol3.pl message: DMol3 job finished in 26 hr 48 min 14 sec.
Convergence and Energy figures:
These figures are empty without any line or curve.
Please help me, I really need to help.
