Serious convergence problem (Au and CeO2 mixed system)

[Yong Li]

Dear Sir/Madam,

I was running a large AIMD simulation (about 5200 basis functions) for Au 
surface supported CeO2 cluster ( (Au(111) surface has180 Au atoms, and Ce10O
20 cluster). 

At the beginning, simulation goes well, then it has a very serious 
convergence problems at around step number of 350. it can't get converged 
no matter what I do to the SCF control. 

Even if I make it converged coincidentally, but it will not converge after 
considering Kinetic energy and temperature.

I tried every method I can find， but I can‘t figure it out.

I am depressed and frustrated now, hope someone could help me out with it. 
 Any suggestions are appreciated!!

The input output file were enclosed in attachment, part of input file is as 
follows

     

     MULTIPLICITY  1
     PLUS_U_METHOD  MULLIKEN_CHARGES
     &SCF
       MAX_SCF  100
       EPS_SCF     7.0E-05
       CHOLESKY  INVERSE
       SCF_GUESS  ATOMIC
       ADDED_MOS  400
       &DIAGONALIZATION  T
         ALGORITHM  STANDARD
       &END DIAGONALIZATION
       &OUTER_SCF  T
         EPS_SCF     8.0000000000000001E-05
         MAX_SCF  5
       &END OUTER_SCF
       &SMEAR  T
    #     METHOD  ENERGY_WINDOW
         METHOD  FERMI_DIRAC
         ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
       &END SMEAR
       &MIXING  T
         METHOD  BROYDEN_MIXING
         ALPHA     0.1
         BETA      1.5
         NBUFFER  8
       &END MIXING
       &PRINT
         &RESTART  SILENT
           FILENAME =RESTART.wfn
           &EACH
             MD  5
           &END EACH
         &END RESTART
       &END PRINT
     &END SCF
     &QS
       EPS_DEFAULT     1.0000000000000000E-11
       EPS_PGF_ORB     1.0000000000000001E-05
       EXTRAPOLATION  ASPC
       EXTRAPOLATION_ORDER  3
     &END QS
     &MGRID
       CUTOFF     5.0000000000000000E+02
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_GRID
         XC_SMOOTH_RHO  NN10
         XC_DERIV  SPLINE2_SMOOTH
       &END XC_GRID
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
         &END PBE
       &END XC_FUNCTIONAL
     &END XC
     &PRINT
       &MULLIKEN  SILENT
         FILENAME =md.mulliken
         &EACH
           MD  5
         &END EACH
       &END MULLIKEN
     &END PRINT
   &END DFT
   &SUBSYS




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