<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>Â Â Â 1 NoMix/Diag. 0.10E-01 Â 40.3 Â Â 0.14571272 Â Â -9345.1284325201 -9.35E+03<br />Â Â Â 2 Broy./Diag. 0.10E-01 Â 13.5 Â Â 0.13031106 Â Â -9316.4843079284 Â 2.86E+01<br />Â Â Â 3 Broy./Diag. 0.10E-01 Â 13.0 Â Â 0.11692942 Â Â -9312.1613501918 Â 4.32E+00<br />Â Â Â 4 Broy./Diag. 0.10E-01 Â 13.0 Â Â 0.17934579 Â Â -9312.5646329751 -4.03E-01<br />Â Â Â 5 Broy./Diag. 0.10E-01 Â 13.0 Â Â 0.18947426 Â Â -9313.9015662055 -1.34E+00<br />Â Â Â 6 Broy./Diag. 0.10E-01 Â 13.1 Â Â 0.07298979 Â Â -9314.8848996731 -9.83E-01<br />Â Â Â 7 Broy./Diag. 0.10E-01 Â 13.3 Â Â 0.06067959 Â Â -9315.2664951593 -3.82E-01<br />Â Â Â 8 Broy./Diag. 0.10E-01 Â 13.4 Â Â 0.05481186 Â Â -9315.2974610051 -3.10E-02<br />Â Â Â 9 Broy./Diag. 0.10E-01 Â 13.5 Â Â 0.04848343 Â Â -9315.2306679374 Â 6.68E-02<br />Â Â 10 Broy./Diag. 0.10E-01 Â 14.1 Â Â 0.04609604 Â Â -9315.1018668317 Â 1.29E-01<br />Â Â 11 Broy./Diag. 0.10E-01 Â 14.3 Â Â 0.04292754 Â Â -9317.7290357599 -2.63E+00<br />Â Â 12 Broy./Diag. 0.10E-01 Â 14.2 Â Â 0.51029578 Â Â -9326.6990999989 -8.97E+00<br />Â Â 13 Broy./Diag. 0.10E-01 Â 13.9 Â Â 0.58872434 Â Â -9346.3518707257 -1.97E+01<br />Â Â 14 Broy./Diag. 0.10E-01 Â 14.0 Â Â 0.29247298 Â Â -9356.4376450316 -1.01E+01<br />Â Â 15 Broy./Diag. 0.10E-01 Â 14.1 Â Â 0.26537441 Â Â -9358.9687867904 -2.53E+00<br />Â Â 16 Broy./Diag. 0.10E-01 Â 14.0 Â Â 0.20578133 Â Â -9363.8917342402 -4.92E+00<br />Â Â 17 Broy./Diag. 0.10E-01 Â 14.0 Â Â 0.12298007 Â Â -9369.4011811632 -5.51E+00<br />Â Â 18 Broy./Diag. 0.10E-01 Â 13.9 Â Â 0.41646978 Â Â -9380.4186738837 -1.10E+01<br />Â Â 19 Broy./Diag. 0.10E-01 Â 13.9 Â Â 0.25715766 Â Â -9385.5500175931 -5.13E+00<br />Â Â 20 Broy./Diag. 0.10E-01 Â 14.1 Â Â 0.16281023 Â Â -9373.3885766479 Â 1.22E+01<br />Â Â 21 Broy./Diag. 0.10E-01 Â 13.9 Â Â 0.10147823 Â Â -9364.6830929946 Â 8.71E+00<br />Â Â 22 Broy./Diag. 0.10E-01 Â 13.4 Â Â 0.95720258 Â Â -9349.1712533279 Â 1.55E+01<br />Â Â 23 Broy./Diag. 0.10E-01 Â 13.3 Â Â 0.44217833 Â Â -9319.0431253174 Â 3.01E+01<br />Â Â 24 Broy./Diag. 0.10E-01 Â 13.4 Â Â 0.27263047 Â Â -9309.6507038952 Â 9.39E+00<br />Â Â 25 Broy./Diag. 0.10E-01 Â 13.2 Â Â 0.12470498 Â Â -9310.3294122124 -6.79E-01<br />Â Â 26 Broy./Diag. 0.10E-01 Â 13.2 Â Â 0.31247732 Â Â -9306.0650404209 Â 4.26E+00<br />Â Â 27 Broy./Diag. 0.10E-01 Â 13.7 Â 0.41023323 Â Â -9320.0158763732 -1.40E+01<br />Â Â 28 Broy./Diag. 0.10E-01 Â 13.9 Â Â 0.96243458 Â Â -9337.7626465222 -1.77E+01</span><br /></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6c3eaaa1-1476-4f33-b4d3-4d7e19f52ce2n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6c3eaaa1-1476-4f33-b4d3-4d7e19f52ce2n%40googlegroups.com</a>.<br />