[CPMD-list] geometry optimization

[gte835g at prism.gatech.edu]

Dear all,

I am working on the geometry optimization of some metal and metal oxides 
crystals. I modified Al001geo.inp in the cpmd-test package, which is about 001 
plane calculation, to do bulk Al calculation. The input file is as follows. 
However, I got the optimized geometry exactly the same as the initial guess, no 
matter how tight convergence I chose and what initial guess is. 

I am very appreciated if someone helps me out.

Best,

Xia Lu


&CPMD
    oPTIMIZE WAVEFUNCTIONS
    OPTIMIZE GEOMETRY
    UNIT HESSIAN
    BFGS
    rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST
    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
    1
   CELL
    4.0494    1.0    1.0   0.0 0.0 0.0   
   CUTOFF
    15.000
   ANGSTROMS
   STATES
    16
   SCALE
   TESR
     3
   KPOINTS MONKHORST-PACK fULL
   8  8  1   
 &END

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

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

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