[CPMD-list] Problem with Al pseudopotential

[Julen Larrucea]

Dear CPMD users,

I'm trying to perform a simulation with H, O, C, N and Al. First of
all I started by checking the pseudopotentials by comparing the
results of a geometry optimization with some other geometry
optimization. In this case I optimized an Al(OH)3 with Gaussian 03, I
took the last geometry and started a geometry optimization with CPMD
(input below).

In the result the molecule breaks its Al···O bonds, which doesn't make sense!

I have no problem with H and O pseudopotentials. I already have used
both ASCII and binary ones, but the problems start when I add Al.

If I just optimize the wave function and then run the Molecular
Dynamics, the system explodes. I set the cutoff to 50 Ry to ensure
maximum accuracy.

I'm using CPMD-3.11.1 and I have tried it on Xeon, Itanium 2 and Core
2 Duo machines and I got the same (bad) results in all of them.

Thanks in advance,

     Julen

------------------------------------------------------------------------------------------------------------
&CPMD
  OPTIMIZE {GEOMETRY,XYZ}
  MEMORY BIG
  CONVERGENCE
  1.0e-5  1.0e-4
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  1
  CELL
  5.0  1.0  1.0  0  0  0
  CUTOFF
  50.0
&END

&ATOMS

*H_VDB_BLYP.psp   NEWF FORMATTED
   LMAX=S
    3
    0.808295     0.000000     2.236960
    1.512917     0.007121    -1.825982
   -2.340615    -0.025809    -0.418771

*O_VDB_BLYP.psp   NEWF FORMATTED
   LMAX=P
   3
    0.000000     0.000000     1.709564
   -1.480118    -0.014026    -0.855939
    1.477794     0.014800    -0.861083

*Al_VDB_PBE_NLCC.psp NEWF FORMATTED
  LMAX=D
   1
     0.000000     0.000000     0.000000

&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
&END
------------------------------------------------------------------------------------------------------------


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Julen Larrucea
Kimika Fakultatea
Euskal Herriko Unibertsitatea P.K.1072
20080 Donostia; Euskal Herria (Basque Country)
Voice : +34-943-015341
Fax   : +34-943-015270
http://www.sc.ehu.es/chemistry/theory
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