[CPMD-list] geometry optimization

[Natasa Mateljevic]

Hi Juerg,
I assumed form your last email that he geometry optimiztion file would 
look something like this and this should work:
&CPMD
   OPTIMIZE GEOMETRY
   LSD
   STRUCTURE BONDS ANGLES
   COMPRESS WRITE32
&END
   PCG MINIMIZE
   TIMESTEP
     20
&SYSTEM
  CELL VECTORS
       9.29640   0.0  0.0,       4.64820     8.05092  0.0,     0.0     0.0    
15.0
  POINT GROUP
  AUTO
  CUTOFF
   5.
  TESR
   4
&END
&DFT
  FUNCTIONAL PBE
&END
&ATOMS
*006-C-gpbe--bm.uspp  BINARY NEWF
 LMAX=P
       8
    2.32410    0.00000    0.00000
    0.00000    1.34182    0.00000
    4.64820    4.02546    0.00000
    2.32410    5.36728    0.00000
    6.97230    0.00000    0.00000
    4.64820    1.34182    0.00000
    9.29640    4.02546    0.00000
    6.97230    5.36728    0.00000
*008-O-gpbe--bm.uspp  BINARY NEWF
 LMAX=P
     1
    3.00000   4.000000    5.00000
&END

Thanks for your help,
Natasa