<div dir="ltr">Dear Colleagues, <div><br></div><div>I am looking to converge a geometry optimization for Ni-exchanged zeolite system. The unit cell has been optimized without issues. Below is the input and relevant output. All following SCF steps only oscillate between positive and negative energies </div><div><br>Thank you in advance for any input!</div><div>-Pavlo</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT AFI</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> CUTOFF 500</div><div> REL_CUTOFF 60</div><div> NGRIDS 4</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-14</div><div> MAP_CONSISTENT</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-8</div><div> MAX_SCF 500</div><div> ADDED_MOS 200</div><div> CHOLESKY INVERSE</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &PBE</div><div> PARAMETRIZATION ORIG</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM .TRUE.</div><div> PARAMETER_FILE_NAME dftd3.dat</div><div> R_CUTOFF 15.0</div><div> VERBOSE_OUTPUT .TRUE.</div><div> &END PAIR_POTENTIAL</div><div> &END vdw_POTENTIAL</div><div> &END XC</div><div> &POISSON</div><div> POISSON_SOLVER PERIODIC </div><div> &END POISSON </div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> A 14.05700000 0.00000000 0.00000000</div><div> B -7.02874500 12.17414345 0.00000000</div><div> C 0.00000000 0.00000000 17.46000000</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME afi_supercell_2Al_anti_higherer.xyz</div><div> COORDINATE XYZ</div><div> &END TOPOLOGY</div><div> &KIND Al</div><div> ELEMENT Al</div><div> BASIS_SET TZVP-GTH</div><div> POTENTIAL GTH-PBE-q3</div><div> &END KIND</div><div> &KIND Si</div><div> ELEMENT Si</div><div> BASIS_SET TZVP-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND O</div><div> ELEMENT O</div><div> BASIS_SET TZVP-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND Ni</div><div> ELEMENT Ni</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q18</div><div> POTENTIAL GTH-PBE-q18</div><div> &END KIND</div><div>&END SUBSYS</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &GEO_OPT<br></div><div> MAX_FORCE 0.0004</div><div> MAX_ITER 2000</div><div> OPTIMIZER BFGS</div><div> TYPE MINIMIZATION</div><div> &END GEO_OPT</div><div>&END MOTION</div><div><br></div><div>***********************************************************</div></div><div><br></div><div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 1 P_Mix/Diag. 0.40E+00 2.1 8.22481733 -1901.7313217467 -1.90E+03</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 2 P_Mix/Diag. 0.40E+00 3.0 7.21038392 -1900.7645680671 9.67E-01</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 3 P_Mix/Diag. 0.40E+00 2.9 5.21542654 -1899.9828419152 7.82E-01</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 4 P_Mix/Diag. 0.40E+00 2.9 402.76710057 -1895.0291997541 4.95E+00</div><div><br></div><div> Trace(PS): 783.9999999999</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 5 P_Mix/Diag. 0.40E+00 3.0 1907.73544022 -1877.8977759403 1.71E+01</div><div><br></div><div> Trace(PS): 783.9999999999</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 6 P_Mix/Diag. 0.40E+00 3.7 2931.12581846 -1401.4996955435 4.76E+02</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999994 0.0000000006</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000006</div><div> Total charge density g-space grids: 0.0000000006</div><div><br></div><div><br></div></div><div><br></div></div>