[CP2K-user] SCF Convergence Failure

[Pavlo Kostetskyy]

Dear Colleagues, 

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  

Thank you in advance for any input!
-Pavlo

&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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191016/6d1b5ba8/attachment.htm>