<div>Dear All, <br /></div><div><br /></div><div>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.<br /></div><br /><div>I have tried multiple things to reach convergence.<br /></div><div>- Higher smearing temp (up to 3000 K)</div><div>- SCF_SCHWARZ from 10-6 to 10-10</div><div>- Lowering broyden mixing parameters (alpha from 0.1 to 0.01 and beta from 1.5 to 0.1)</div><div>- Changing the aux_fit basis set from dzp to dz</div><div>- Lowering the truncated interaction potential cutoff to 7.0 A</div><div>- Different diagonalization algorithm (filter_matrix, davidson)</div><div><br /></div><div>I would be ever so grateful if anyone had advice on how to reach SCF convergence on this system.</div><div><br /></div><div>Best regards,</div><div><br /></div><div>Quentin P.</div><div><br /></div><div>Output:</div><div><span> 1 NoMix/Diag. 0.10E-01 40.3 0.14571272 -9345.1284325201 -9.35E+03<br /> 2 Broy./Diag. 0.10E-01 13.5 0.13031106 -9316.4843079284 2.86E+01<br /> 3 Broy./Diag. 0.10E-01 13.0 0.11692942 -9312.1613501918 4.32E+00<br /> 4 Broy./Diag. 0.10E-01 13.0 0.17934579 -9312.5646329751 -4.03E-01<br /> 5 Broy./Diag. 0.10E-01 13.0 0.18947426 -9313.9015662055 -1.34E+00<br /> 6 Broy./Diag. 0.10E-01 13.1 0.07298979 -9314.8848996731 -9.83E-01<br /> 7 Broy./Diag. 0.10E-01 13.3 0.06067959 -9315.2664951593 -3.82E-01<br /> 8 Broy./Diag. 0.10E-01 13.4 0.05481186 -9315.2974610051 -3.10E-02<br /> 9 Broy./Diag. 0.10E-01 13.5 0.04848343 -9315.2306679374 6.68E-02<br /> 10 Broy./Diag. 0.10E-01 14.1 0.04609604 -9315.1018668317 1.29E-01<br /> 11 Broy./Diag. 0.10E-01 14.3 0.04292754 -9317.7290357599 -2.63E+00<br /> 12 Broy./Diag. 0.10E-01 14.2 0.51029578 -9326.6990999989 -8.97E+00<br /> 13 Broy./Diag. 0.10E-01 13.9 0.58872434 -9346.3518707257 -1.97E+01<br /> 14 Broy./Diag. 0.10E-01 14.0 0.29247298 -9356.4376450316 -1.01E+01<br /> 15 Broy./Diag. 0.10E-01 14.1 0.26537441 -9358.9687867904 -2.53E+00<br /> 16 Broy./Diag. 0.10E-01 14.0 0.20578133 -9363.8917342402 -4.92E+00<br /> 17 Broy./Diag. 0.10E-01 14.0 0.12298007 -9369.4011811632 -5.51E+00<br /> 18 Broy./Diag. 0.10E-01 13.9 0.41646978 -9380.4186738837 -1.10E+01<br /> 19 Broy./Diag. 0.10E-01 13.9 0.25715766 -9385.5500175931 -5.13E+00<br /> 20 Broy./Diag. 0.10E-01 14.1 0.16281023 -9373.3885766479 1.22E+01<br /> 21 Broy./Diag. 0.10E-01 13.9 0.10147823 -9364.6830929946 8.71E+00<br /> 22 Broy./Diag. 0.10E-01 13.4 0.95720258 -9349.1712533279 1.55E+01<br /> 23 Broy./Diag. 0.10E-01 13.3 0.44217833 -9319.0431253174 3.01E+01<br /> 24 Broy./Diag. 0.10E-01 13.4 0.27263047 -9309.6507038952 9.39E+00<br /> 25 Broy./Diag. 0.10E-01 13.2 0.12470498 -9310.3294122124 -6.79E-01<br /> 26 Broy./Diag. 0.10E-01 13.2 0.31247732 -9306.0650404209 4.26E+00<br /> 27 Broy./Diag. 0.10E-01 13.7 0.41023323 -9320.0158763732 -1.40E+01<br /> 28 Broy./Diag. 0.10E-01 13.9 0.96243458 -9337.7626465222 -1.77E+01</span><br /></div>
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