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
&GLOBAL
PROJECT AFI
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF 500
REL_CUTOFF 60
NGRIDS 4
&END MGRID
&QS
EPS_DEFAULT 1.0E-14
MAP_CONSISTENT
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 500
ADDED_MOS 200
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL PBE
&PBE
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM .TRUE.
PARAMETER_FILE_NAME dftd3.dat
R_CUTOFF 15.0
VERBOSE_OUTPUT .TRUE.
&END PAIR_POTENTIAL
&END vdw_POTENTIAL
&END XC
&POISSON
POISSON_SOLVER PERIODIC
&END POISSON
&END DFT
&SUBSYS
&CELL
A 14.05700000 0.00000000 0.00000000
B -7.02874500 12.17414345 0.00000000
C 0.00000000 0.00000000 17.46000000
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_NAME afi_supercell_2Al_anti_higherer.xyz
COORDINATE XYZ
&END TOPOLOGY
&KIND Al
ELEMENT Al
BASIS_SET TZVP-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&KIND Si
ELEMENT Si
BASIS_SET TZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
ELEMENT O
BASIS_SET TZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Ni
ELEMENT Ni
BASIS_SET DZVP-MOLOPT-SR-GTH-q18
POTENTIAL GTH-PBE-q18
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
MAX_FORCE 0.0004
MAX_ITER 2000
OPTIMIZER BFGS
TYPE MINIMIZATION
&END GEO_OPT
&END MOTION
***********************************************************
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 784.0000000000
Electronic density on regular grids: -783.9999999995 0.0000000005
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
1 P_Mix/Diag. 0.40E+00 2.1 8.22481733 -1901.7313217467 -1.90E+03
Trace(PS): 784.0000000000
Electronic density on regular grids: -783.9999999995 0.0000000005
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
2 P_Mix/Diag. 0.40E+00 3.0 7.21038392 -1900.7645680671 9.67E-01
Trace(PS): 784.0000000000
Electronic density on regular grids: -783.9999999995 0.0000000005
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
3 P_Mix/Diag. 0.40E+00 2.9 5.21542654 -1899.9828419152 7.82E-01
Trace(PS): 784.0000000000
Electronic density on regular grids: -783.9999999995 0.0000000005
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
4 P_Mix/Diag. 0.40E+00 2.9 402.76710057 -1895.0291997541 4.95E+00
Trace(PS): 783.9999999999
Electronic density on regular grids: -783.9999999995 0.0000000005
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
5 P_Mix/Diag. 0.40E+00 3.0 1907.73544022 -1877.8977759403 1.71E+01
Trace(PS): 783.9999999999
Electronic density on regular grids: -783.9999999995 0.0000000005
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
6 P_Mix/Diag. 0.40E+00 3.7 2931.12581846 -1401.4996955435 4.76E+02
Trace(PS): 784.0000000000
Electronic density on regular grids: -783.9999999994 0.0000000006
Core density on regular grids: 784.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000006
Total charge density g-space grids: 0.0000000006