[CPMD-list] surface GaAs

[Pinilla Castellanos Carlos]

hello all,

I trying of optimze the GaAs(110) surface. I used the keymord SURFACE,part
of input file is:

&CPMD 
OPTIMIZE GEOMETRY
CONVERGENCE
1.E-5 1.E-4
PRINT ON COORDINATES
2000
&END
&SYSTEM
SYMMETRY
0
CELL
7.987563  1.4142135  1.75 0.0 0.0 0.0
ANGSTROM
CUTOFF
8.
SURFACE
&END
&ATOMS
*GA_SGS KLEINMAN-BYLANDER
LMAX=P

and the convergence is nota allowed:

1734  5.197E-04   2.804E-05    -283.528555   -1.095E-05      3.54
1735  9.953E-04   5.188E-05    -283.528544    1.154E-05      3.56
1736  2.434E-04   1.421E-05    -283.528538    6.260E-06      3.74
1737  2.287E-04   1.396E-05    -283.528528    9.860E-06      3.69
1738  2.574E-04   1.482E-05    -283.528521    6.811E-06      3.64
1739  3.178E-04   1.660E-05    -283.528516    4.883E-06      3.63
 ODIIS| Insufficient progress; reset!
1740  3.818E-04   1.907E-05    -283.528494    2.226E-05      3.32
1741  2.434E-04   1.425E-05    -283.528542   -4.818E-05      3.27
1742  4.322E-04   2.173E-05    -283.528406    1.355E-04      3.46
1743  2.029E-04   1.053E-05    -283.528554   -1.473E-04      3.43
1744  7.680E-05   4.076E-06    -283.528521    3.293E-05      3.49
1745  8.463E-05   3.239E-06    -283.528517    3.959E-06      3.51

help please, what`s the problem?

thanks 


Carlos