[CPMD-list] geometry optimization

[Ðñ¶« ÌÆ]

hi,

I used CPMD to run the Al slab sample in the package, which uses 
norm-conserving pseudopotential (AL_SGS). I got the same results as sample 
gives. Compared with their initial position, the inter-layer distance 
between two most outside layers increases around 0.125(angstrom).

Then I try to use Vanderbilt USPP. I modify the input file and do the 
calculation again. This time I find the results are quit different from the 
last one. The inter-layer distance between two most outside layers increases 
around 3.442(angstrom) !!!!

I guess there must be something wroing with my input file. Any suggestion?

Thanks.

Xudong

-------------------------------------------------------------------------------------------------------------------------------------------
&CPMD
  OPTIMIZE GEOMETRY
  MEMORY BIG
  CONVERGENCE
    1.0e-4  1.0e-4
  SPLINE POINTS
    1001
  STRUCTURE BONDS ANGLES
&END

&DFT
  NEWCODE
  EXCHANGE CORRELATION TABLE NO
  FUNCTIONAL PBE
  GC-CUTOFF
    5.0e-5
&END

&SYSTEM
   ANGSTROM
   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
    50.0
   SCALE
&END

&ATOMS
*013-Al-gpw-n-campos.uspp NEWF BINARY
   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
-------------------------------------------------------------------------------------------------------------------------------------------

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