PBE0/ADMM single point convergence issue

[Quentin Pessemesse]

Dear All,

I am trying to converge a wavefunction for a 55 Ni atom nanoparticle with a carbene ligand using the PBE0 functional and ADMM method. Attached is my input, the restart file is from a PBE calculation converged to EPS_SCF 1E-6. The geometry is optimized with tight convergence criteria at the PBE/MOLOPT-DZVP level so I believe it is reasonable.

I have tried multiple things to reach convergence.

- Higher smearing temp (up to 3000 K)

- SCF_SCHWARZ from 10-6 to 10-10

- Lowering broyden mixing parameters (alpha from 0.1 to 0.01 and beta from 1.5 to 0.1)

- Changing the aux_fit basis set from dzp to dz

- Lowering the truncated interaction potential cutoff to 7.0 A

- Different diagonalization algorithm (filter_matrix, davidson)

I would be ever so grateful if anyone had advice on how to reach SCF convergence on this system.

Best regards,

Quentin P.

Output:

     1 NoMix/Diag. 0.10E-01   40.3     0.14571272     -9345.1284325201 -9.35E+03
     2 Broy./Diag. 0.10E-01   13.5     0.13031106     -9316.4843079284  2.86E+01
     3 Broy./Diag. 0.10E-01   13.0     0.11692942     -9312.1613501918  4.32E+00
     4 Broy./Diag. 0.10E-01   13.0     0.17934579     -9312.5646329751 -4.03E-01
     5 Broy./Diag. 0.10E-01   13.0     0.18947426     -9313.9015662055 -1.34E+00
     6 Broy./Diag. 0.10E-01   13.1     0.07298979     -9314.8848996731 -9.83E-01
     7 Broy./Diag. 0.10E-01   13.3     0.06067959     -9315.2664951593 -3.82E-01
     8 Broy./Diag. 0.10E-01   13.4     0.05481186     -9315.2974610051 -3.10E-02
     9 Broy./Diag. 0.10E-01   13.5     0.04848343     -9315.2306679374  6.68E-02
    10 Broy./Diag. 0.10E-01   14.1     0.04609604     -9315.1018668317  1.29E-01
    11 Broy./Diag. 0.10E-01   14.3     0.04292754     -9317.7290357599 -2.63E+00
    12 Broy./Diag. 0.10E-01   14.2     0.51029578     -9326.6990999989 -8.97E+00
    13 Broy./Diag. 0.10E-01   13.9     0.58872434     -9346.3518707257 -1.97E+01
    14 Broy./Diag. 0.10E-01   14.0     0.29247298     -9356.4376450316 -1.01E+01
    15 Broy./Diag. 0.10E-01   14.1     0.26537441     -9358.9687867904 -2.53E+00
    16 Broy./Diag. 0.10E-01   14.0     0.20578133     -9363.8917342402 -4.92E+00
    17 Broy./Diag. 0.10E-01   14.0     0.12298007     -9369.4011811632 -5.51E+00
    18 Broy./Diag. 0.10E-01   13.9     0.41646978     -9380.4186738837 -1.10E+01
    19 Broy./Diag. 0.10E-01   13.9     0.25715766     -9385.5500175931 -5.13E+00
    20 Broy./Diag. 0.10E-01   14.1     0.16281023     -9373.3885766479  1.22E+01
    21 Broy./Diag. 0.10E-01   13.9     0.10147823     -9364.6830929946  8.71E+00
    22 Broy./Diag. 0.10E-01   13.4     0.95720258     -9349.1712533279  1.55E+01
    23 Broy./Diag. 0.10E-01   13.3     0.44217833     -9319.0431253174  3.01E+01
    24 Broy./Diag. 0.10E-01   13.4     0.27263047     -9309.6507038952  9.39E+00
    25 Broy./Diag. 0.10E-01   13.2     0.12470498     -9310.3294122124 -6.79E-01
    26 Broy./Diag. 0.10E-01   13.2     0.31247732     -9306.0650404209  4.26E+00
    27 Broy./Diag. 0.10E-01   13.7   0.41023323     -9320.0158763732 -1.40E+01
    28 Broy./Diag. 0.10E-01   13.9     0.96243458     -9337.7626465222 -1.77E+01