[CPMD-list] geometry optimization problem

[Xudong Tang]

hi, guys,

I have run the sample problem of Al slab in the CPMD package. I find the 
interlayer distances in the Al slab all get increased. Does that make sense? 
I think, on the contrary, we should see contraction of the first to second 
interlayer distance near the surface, right? Any comments...

Xudong

blow is my input file:

&CPMD
    OPTIMIZE GEOMETRY
    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
      1.D-4  5.D-4
    MAXSTEP
      500
    BROYDEN MIXING
      0.15 200   0.01  0   8
    ALEXANDER MIXING
      1.1
    ELECTRON TEMPERATURE
      1000.
    COMPRESS WRITE32
    STRUCTURE BONDS
&END

&SYSTEM
   POINT GROUP
    AUTO
   SYMMETRY
    8
   CELL
    2.779    1.0    8.4853   0.0 0.0 0.0   (a=3.93/sqrt(2) A, 8.4853 
=12/sqrt(2) )
   CUTOFF
    35.000
   ANGSTROMS
   STATES
    20
   SCALE
   TESR
     3
   KPOINTS MONKHORST-PACK fULL
   8  8  1
&END

&ATOMS
*AL_SGS KLEINMAN-BYLANDER
   LMAX=D
   6
   0   0     0
   1/2  1/2  1/12
   0   0     2/12
   1/2  1/2  3/12
   0   0     4/12
   1/2  1/2  5/12
&END

&BASIS
     PSEUDO AO 2
      0  1
&END
&DFT
   NEWCODE
&END

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