[CPMD-list] (no subject)

[Ari.P.Seitsonen at iki.fi]

> No. I have still the same problem. 
> Any other ideas.

Here's an input which seems to work:

----------------------------------------------------------------------

&CPMD
WAVEFUNCTION OPTIMIZATION
SPLINE POINTS
  5000
LANCZOS DIAGONALISATION
ANDERSON MIXING
 0.2
&END
&DFT
FUNCTIONAL PZ
&END
 &SYSTEM
SYMMETRY
  2
  CELL
 10.2612 1.0 1.0 0.0 0.0 0.0
   CUTOFF
   36.
KPOINTS MONKHORST-PACK
 4 4 4
STATES
4
POINT GROUP
  AUTO
TESR
  4 4 4
SCALED
 &END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER
  LMAX=D
   2
   0.00  0.00  0.00
   0.25  0.25  0.25
&END

----------------------------------------------------------------------

  Notes:
   - The k points were in the wrong section, they must be in the
      '&SYSTEM' ... '&END', not with the '&ATOMS' ... '&END'
   - One has to use a diagonalisation scheme (Lanczos in my input)
      with k points, ODIIS doesn't work
   - I switched to the automatic generation of k points, just as it
      was easier
   - The same applies for using 'SCALED' coordinates
   - I went for the 'LMAX=D' in the pseudo and to KLEINMAN-BYLANDER

    Yours,

       apsi

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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