<div dir="ltr">Thanks Matthias!<div><br></div><div>I reran using your suggestions and it looks like SCF convergence does not complete. I also tried to turn off OT and use Diagonalization with Outer SCF too. But it all results in similar nonconvergence. I ran a GEO_OPT without SCCS and it does indeed converge. However upon adding SCCS, it just computes forever with each SCF step taking over 300 seconds each. I've attached my files for your reference and my input below.</div><div><br></div><div>What do you suggest?<br><br><div>&GLOBAL</div><div> PROJECT SCCS</div><div> RUN_TYPE geo_opt</div><div> PRINT_LEVEL low</div><div> SAVE_MEM TRUE</div><div>&END GLOBAL</div><div><br></div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> # STRESS_TENSOR analytical</div><div> &DFT</div><div> BASIS_SET_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/POTENTIAL</div><div> </div><div> &QS</div><div> METHOD GPW</div><div> EPS_DEFAULT 1.0E-12</div><div> EXTRAPOLATION ASPC</div><div> &END QS</div><div> </div><div> &MGRID</div><div> NGRIDS 5</div><div> CUTOFF [Ry] 600</div><div> REL_CUTOFF [Ry] 250</div><div> &END MGRID</div><div><br></div><div> &SCCS</div><div> ALPHA [N*m^-1] 0.0</div><div> BETA [GPa] 0.0</div><div> DELTA_RHO 2.0E-5</div><div> DERIVATIVE_METHOD fft</div><div> DIELECTRIC_CONSTANT 80</div><div> GAMMA [mN/m] 0.0</div><div> EPS_SCCS 1.0E-6</div><div> EPS_SCF 0.0</div><div> MAX_ITER 100</div><div>! METHOD Andreussi</div><div> METHOD Fattebert-Gygi</div><div> MIXING 0.6</div><div>! &ANDREUSSI</div><div>! RHO_MAX 0.001</div><div>! RHO_MIN 0.0001</div><div>! &END ANDREUSSI</div><div> &FATTEBERT-GYGI</div><div> BETA 1.3</div><div> RHO_ZERO 0.00078</div><div> &END FATTEBERT-GYGI</div><div> &END SCCS</div><div> </div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> MAX_SCF 300</div><div> EPS_SCF 1.0E-7</div><div> &DIAGONALIZATION ON</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div>! &OT on</div><div>! MINIMIZER DIIS</div><div>! PRECONDITIONER FULL_ALL</div><div>! ENERGY_GAP 0.002</div><div>! &END OT</div><div> &OUTER_SCF</div><div> EPS_SCF 1e-7</div><div> MAX_SCF 30</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> </div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> </div><div> &PRINT</div><div> &PDOS</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> APPEND TRUE</div><div> &END PDOS</div><div> &SCCS ON</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> &DENSITY_GRADIENT on</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> APPEND</div><div> &END DENSITY_GRADIENT</div><div> &DIELECTRIC_FUNCTION on</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> APPEND</div><div> &END DIELECTRIC_FUNCTION</div><div> &POLARISATION_POTENTIAL on</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> APPEND</div><div> &END POLARISATION_POTENTIAL</div><div> &END SCCS</div><div> &END PRINT</div><div> </div><div> &END DFT</div><div> </div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 30 30 30</div><div>! PERIODIC XYZ</div><div>! MULTIPLE_UNIT_CELL 1 1 1</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME Al4C.xyz</div><div> COORD_FILE_FORMAT XYZ</div><div>! MULTIPLE_UNIT_CELL 1 1 1</div><div> &END</div><div> &KIND C</div><div> ELEMENT C</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND Al</div><div> ELEMENT Al</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q3</div><div> &END KIND</div><div> &END SUBSYS</div><div><br></div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> OPTIMIZER BFGS</div><div> MAX_ITER 100</div><div> &END GEO_OPT</div><div> &CONSTRAINT</div><div> &FIXED_ATOMS</div><div> COMPONENTS_TO_FIX XYZ</div><div> LIST 1</div><div> &END FIXED_ATOMS</div><div> &END CONSTRAINT</div><div> &PRINT</div><div> &STRUCTURE_DATA</div><div> DISTANCE 1 2</div><div> DISTANCE 1 3</div><div> DISTANCE 1 4</div><div> DISTANCE 1 5</div><div> DISTANCE 2 3</div><div> DISTANCE 2 4</div><div> DISTANCE 2 5</div><div> DISTANCE 3 4</div><div> DISTANCE 3 5</div><div> DISTANCE 4 5</div><div> ANGLE 1 2 3</div><div> ANGLE 1 2 4</div><div> ANGLE 1 2 5</div><div> ANGLE 1 3 2</div><div> ANGLE 1 3 4</div><div> ANGLE 1 3 5</div><div> ANGLE 1 4 2</div><div> ANGLE 1 4 3</div><div> ANGLE 1 4 5</div><div> ANGLE 1 5 2</div><div> ANGLE 1 5 3</div><div> ANGLE 1 5 4</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END STRUCTURE_DATA</div><div> &TRAJECTORY</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &VELOCITIES</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END VELOCITIES</div><div> &FORCES</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END FORCES</div><div> &CELL</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END CELL</div><div> &RESTART</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END RESTART</div><div> &END PRINT</div><div>&END MOTION</div><div><br></div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div lang="EN-US" link="blue" vlink="purple"><div> </div> </div> </blockquote></div></div>