[CPMD-list] Geometry Opt

[Xudong Tang]

hi, CPMD ppl,

I'm running a simulation of oxygen obsorption on Pt surface. I do the 
geometry optimization, but it just cannot reach convergence. I don't know if 
there is anything wrong with my input file. Anybody can help me here?

BTW: Attached is the screen output.

Thanks.

Xudong

&CPMD
    OPTIMIZE GEOMETRY
    LSD
    UNIT HESSIAN
    BFGS
    FREE ENERGY FUNCTIONAL
    LANCZOS DIAGONALISATION
    LANCZOS PARAMETERS
      1   6 10   1.D-18
    TROTTER FACTOR
      0.001
    BOGOLIUBOV CORRECTION OFF
    GRAM-SCHMIDT ORTHOGONALISATION
    CONVERGENCE
      5.D-4  1.D-3
    MAXSTEP
      500
    BROYDEN MIXING
      0.15 200   0.01  0   8
    ALEXANDER MIXING
      1.1
    ELECTRON TEMPERATURE
      1000.

    COMPRESS WRITE32
    STRUCTURE BONDS
&END

&SYSTEM
   MULTIPLICITY
    3

   POINT GROUP
    AUTO
   SYMMETRY
    4
   CELL
    2.772    1.0    4.082     1.0  1.0  1.0    (a=3.92/sqrt(2), 
c/a=5*sqrt(2/3))
   CUTOFF
    35.000
   ANGSTROM
   STATES
    70
   TESR
     3
   KPOINTS MONKHORST-PACK fULL
    7 7 1
&END

&ATOMS
*78-Pt_tm_PBE.pp KLEINMAN-BYLANDER
   LMAX=D
   3
       0.000000000000      0.000000000000      0.238977135311
       0.000000000000      1.600414946194      2.263060800000
       1.386000000000      0.800207473097      4.287144464689

*08-O_tm_PBE.pp KLEINMAN-BYLANDER
   LMAX=P
   2
       0.735555110510      1.284584334185      6.574083695600
       1.957044889490      1.469915665815      6.752716304400

&END

&BASIS
     PSEUDO AO 2
      0  1
&END
&DFT
   NEWCODE
   FUNCTIONAL PBE
   GC-CUTOFF
     5.0e-6
&END

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