[CPMD-list] Problem with Al pseudopotential

[Axel Kohlmeyer]

On Mon, 12 Feb 2007, Marie-Francoise POLITIS wrote:

MFP> Hi
MFP> if you want to make a simulation of an isolated molecule, as it seems to
MFP> be the case in
MFP> your input file you should put SYMMETRY 0 instead of 1, it is the first
MFP> "bug" I can see.

good point.

SYMMETRY 0 vs. SYMMETRY 1 shouldn't be so much of an issue
with respect of the simulation going completely berserk.
but the box is also rather small, so i would suggest to
try a larger box. with SYMMETRY 0 and too small a box, one
usually can recognize the problem by the wavefunction not
converging as well.

cheers,
   axel.


MFP> Best regards
MFP> M-F Politis
MFP> IMPMC Paris
MFP> 
MFP> On Mon, 12 Feb 2007, Julen Larrucea wrote:
MFP> 
MFP> > Dear CPMD users,
MFP> >
MFP> > I'm trying to perform a simulation with H, O, C, N and Al. First of
MFP> > all I started by checking the pseudopotentials by comparing the
MFP> > results of a geometry optimization with some other geometry
MFP> > optimization. In this case I optimized an Al(OH)3 with Gaussian 03, I
MFP> > took the last geometry and started a geometry optimization with CPMD
MFP> > (input below).
MFP> >
MFP> > In the result the molecule breaks its Al···O bonds, which doesn't make sense!
MFP> >
MFP> > I have no problem with H and O pseudopotentials. I already have used
MFP> > both ASCII and binary ones, but the problems start when I add Al.
MFP> >
MFP> > If I just optimize the wave function and then run the Molecular
MFP> > Dynamics, the system explodes. I set the cutoff to 50 Ry to ensure
MFP> > maximum accuracy.
MFP> >
MFP> > I'm using CPMD-3.11.1 and I have tried it on Xeon, Itanium 2 and Core
MFP> > 2 Duo machines and I got the same (bad) results in all of them.
MFP> >
MFP> > Thanks in advance,
MFP> >
MFP> >      Julen
MFP> >
MFP> > ------------------------------------------------------------------------------------------------------------
MFP> > &CPMD
MFP> >   OPTIMIZE {GEOMETRY,XYZ}
MFP> >   MEMORY BIG
MFP> >   CONVERGENCE
MFP> >   1.0e-5  1.0e-4
MFP> > &END
MFP> >
MFP> > &SYSTEM
MFP> >   ANGSTROM
MFP> >   SYMMETRY
MFP> >   1
MFP> >   CELL
MFP> >   5.0  1.0  1.0  0  0  0
MFP> >   CUTOFF
MFP> >   50.0
MFP> > &END
MFP> >
MFP> > &ATOMS
MFP> >
MFP> > *H_VDB_BLYP.psp   NEWF FORMATTED
MFP> >    LMAX=S
MFP> >     3
MFP> >     0.808295     0.000000     2.236960
MFP> >     1.512917     0.007121    -1.825982
MFP> >    -2.340615    -0.025809    -0.418771
MFP> >
MFP> > *O_VDB_BLYP.psp   NEWF FORMATTED
MFP> >    LMAX=P
MFP> >    3
MFP> >     0.000000     0.000000     1.709564
MFP> >    -1.480118    -0.014026    -0.855939
MFP> >     1.477794     0.014800    -0.861083
MFP> >
MFP> > *Al_VDB_PBE_NLCC.psp NEWF FORMATTED
MFP> >   LMAX=D
MFP> >    1
MFP> >      0.000000     0.000000     0.000000
MFP> >
MFP> > &END
MFP> >
MFP> > &DFT
MFP> >   NEWCODE
MFP> >   FUNCTIONAL BLYP
MFP> > &END
MFP> > ------------------------------------------------------------------------------------------------------------
MFP> >
MFP> >
MFP> > --
MFP> > ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MFP> > Julen Larrucea
MFP> > Kimika Fakultatea
MFP> > Euskal Herriko Unibertsitatea P.K.1072
MFP> > 20080 Donostia; Euskal Herria (Basque Country)
MFP> > Voice : +34-943-015341
MFP> > Fax   : +34-943-015270
MFP> > http://www.sc.ehu.es/chemistry/theory
MFP> > ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MFP> > _______________________________________________
MFP> > CPMD-list mailing list
MFP> > CPMD-list at cpmd.org
MFP> > http://cpmd.org/mailman/listinfo/cpmd-list
MFP> >
MFP> 
MFP> _______________________________________________
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MFP> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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