<div dir="ltr"><div>Hi!</div><div>As a first insight, the problem is your geometry... when the PSOLVER is not periodic, you have to put your atoms (and their density) into the box. In your case, the z axis is not periodical and all atoms and density have to be into the range 0.0 to 50.0. Your geometry has some atoms in negative coordinates... if you center by hand all positions adding 20A to all z coordinates probably your problem vanishes.</div><div>The OT scheme is not useful for metallic systems, your only choice is typical diagonalization, and the temperature of 300 K could be so small, I would try with 2000 K first, which is more close to default values into another codes as VASP and QuantumESPRESSO.</div><div><br></div><div>Also I add a comment from Matt Watkins in other topic:</div>"I normally use WAVELET poisson solver - then you need Y as the non-periodic direction (so PERIODIC XZ), the system must be in the centre of the cell and you need ~5 A vacuum each side to get converged results.<div>The ANALYTIC psolver is also usable for 2D poisson, but it requires a much bigger cell to converge (~2x), to my knowledge. </div><div>Do check that you are converged with cell size if you go these routes. There is also a dipole correction method available somewhere (I've not used)."</div><div><br></div><div>Regards</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 7 mar 2021 a las 21:34, DMITRII Drugov (<<a href="mailto:dresear...@gmail.com">dresear...@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi guys, could you please explain why my Au(111) + molecule on top does not converged with OT scheme. I try to use diagonalization before with smearing at 300 K and 1000 K electronic temperature but it didn't give me reasonable results in Ead energy despite system converged. Graphite system works well with this settings. <div><br></div><div>Regrads,</div><div>Dmitrii</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT Au111_optimisation_larger_cell_plus_cluster1 </div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div> !EXTENDED_FFT_LENGTHS</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> CHARGE -1</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> CUTOFF 800</div><div> NGRIDS 5</div><div> REL_CUTOFF 70</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-14</div><div> !WF_INTERPOLATION ASPC</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 40</div><div> &OT</div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_KINETIC</div><div> # ENERGY_GAP 0.01</div><div> &END OT</div><div> &OUTER_SCF</div><div> EPS_SCF 1E-6</div><div> MAX_SCF 20</div><div> &END </div><div> !CHOLESKY INVERSE</div><div> !ADDED_MOS 100</div><div> !&SMEAR ON</div><div> ! 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&END KIND</div><div> &KIND O</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND S</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND Na</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &CONSTRAINT</div><div> &FIXED_ATOMS</div><div> COMPONENTS_TO_FIX XYZ</div><div> LIST 1..192 </div><div> &END FIXED_ATOMS</div><div> &END CONSTRAINT</div><div> &GEO_OPT</div><div> OPTIMIZER LBFGS</div><div> MAX_ITER 300</div><div> &END GEO_OPT</div><div> &END MOTION</div><div> </div></div><div><br></div> <p></p> -- <br> You received this message because you are 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