[CPMD-list] Problem with Al pseudopotential

[Marie-Francoise POLITIS]

Hi
if you want to make a simulation of an isolated molecule, as it seems to
be the case in
your input file you should put SYMMETRY 0 instead of 1, it is the first
"bug" I can see.
Best regards
M-F Politis
IMPMC Paris

On Mon, 12 Feb 2007, Julen Larrucea wrote:

> 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
> ------------------------------------------------------------------------------------------------------------
>
>
> --
> ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
> 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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