[CPMD-list] unknown error message

[Abraham Alaka]

Your CUTOFF value might be too small (~70 might be
better) and your CONVERGENCE ORBITALS a bit too large
(1.0D-7 might do).

The problem you are referring to might be fixed in
v3.9. Unless you are doing a band structure
calculation, you may find it easier not to use kpoints
and just do a gamma point calculation instead (this is
default and you may need to include more atoms in your
simulation cell).


Another thing is that you are using an nlcc
pseudopotential; this is normally most useful when
doing spin polarised calculations (i.e you include LSD
in &CPMD and MULTIPLICITY in &SYSTEM).

I hope you find this useful.

A.

 --- Jin Zhao <zhaojin4576 at gmail.com> wrote: 
> Dear Axel,
> 
>        I have tried to use LANCZOS to optimize the
> wavefunction. And
> increase the TESR to 2 and 4. The input file is in
> the attachment. But
> still doesn't converge after 300 circles. During the
> process the DETOT
> almost decrease to mangitude 1e-5, but after that it
> increase to 1e-0
> again. Can you give more suggestions? Thank you very
> much.
> 
> Best
> Jin
> 
> On Thu, 17 Feb 2005 14:41:23 -0500, Zhenyu LI
> <zhenyu.li at gmail.com> wrote:
> > Dear Axel,
> > 
> > I find that both LANCZOS and DAVIDSON are
> difficult to converge when
> > some unoccupied states are included. (At least for
> some metal clusters
> > in big supercell, according to my experience) Do
> you have any comment
> > on this point?
> > 
> > Thanks,
> > 
> > 
> > On Thu, 17 Feb 2005 09:09:24 +0100, Axel Kohlmeyer
> > <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> wrote:
> > >
> > > well, the program already gave you one: PCG
> MINIMIZE is not
> > > implemented for k-points. so you have to use
> some other scheme
> > > to optimize your wavefunction, e.g. PGC (without
> MINIMIZE),
> > > ODIIS, or - as suggested above - lanczos.
> > >
> > > best regards,
> > >      axel kohlmeyer.
> > >
> > > JZ> Best
> > > JZ> Jin Zhao
> > > JZ>
> _______________________________________________
> > > JZ> CPMD-list mailing list
> > > JZ> CPMD-list at cpmd.org
> > > JZ> http://cpmd.org/mailman/listinfo/cpmd-list
> > >
> > > --
> > >
> > >
>
=======================================================================
> > > Axel Kohlmeyer       e-mail:
> axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> > > Lehrstuhl fuer Theoretische Chemie         
> Phone: ++49 (0)234/32-26673
> > > Ruhr-Universitaet Bochum - NC 03/53         Fax:
>   ++49 (0)234/32-14045
> > > D-44780 Bochum 
>
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> > >
>
=======================================================================
> > > If you make something idiot-proof, the universe
> creates a better idiot.
> > > _______________________________________________
> > > CPMD-list mailing list
> > > CPMD-list at cpmd.org
> > > http://cpmd.org/mailman/listinfo/cpmd-list
> > >
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://cpmd.org/mailman/listinfo/cpmd-list
> >
> > 
> &CPMD
>   OPTIMIZE WAVEFUNCTION
>   CONVERGENCE ORBITALS
>     1.0e-5
>   LANCZOS DIAGONALISATION  
> &END
> 
> &DFT
>   FUNCTIONAL BLYP
> &END
> 
> &SYSTEM
>  ANGSTROM
>  CELL VECTORS
>   5.916 0.0000  0.0000
>   0.000 6.4970  0.0000
>   0.000 0.0000  18.7144
> 
>  CUTOFF
>   40.0
>  KPOINTS MONKHORST-PACK
>  2  2  1
>   TESR
>  4
> &END
> 
> &ATOMS
> 
> *Ti_MT_BLYP_NLCC.psp KLEINMAN-BYLANDER nonlinear
> core correction 
>   LMAX=D
>  12
>    0.000000000    0.000000000   12.876260000
>    0.000000000    3.248500000   16.301250000
>    0.000000000    0.000000000   19.319980000
>    1.479000000    3.248500000   12.873590000
>    1.479000000    0.000000000   16.105340000
>    1.479000000    3.248500000   19.688410000
>    2.958000000    0.000000000   12.876260000
>    2.958000000    3.248500000   16.301250000
>    2.958000000    0.000000000   19.319980000
>    4.437000000    3.248500000   12.873590000
>    4.437000000    0.000000000   16.105340000
>    4.437000000    3.248500000   19.688410000
> 
> *O_GO_BLYP.psp
>   LMAX=P
>  24 
>    0.000000000    3.248500000   11.571350000
>    0.000000000    0.000000000   14.893510000
>    0.000000000    3.248500000   18.191420000
>    0.000000000    3.248500000   14.171460000
>    0.000000000    0.000000000   17.482680000
>    0.000000000    3.248500000   20.793690000
>    1.479000000    1.249800000   12.880240000
>    1.479000000    4.545550000   16.189730000
>    1.479000000    1.220950000   19.662410000
>    1.479000000    5.247240000   12.880240000
>    1.479000000    1.951470000   16.189730000
>    1.479000000    5.276080000   19.662410000
>    2.958000000    3.248500000   11.571350000
>    2.958000000    0.000000000   14.893510000
>    2.958000000    3.248500000   18.191420000
>    2.958000000    3.248500000   14.171460000
>    2.958000000    0.000000000   17.482680000
>    2.958000000    3.248500000   20.793690000
>    4.437000000    1.249800000   12.880240000
>    4.437000000    4.545550000   16.189730000
>    4.437000000    1.220950000   19.662410000
>    4.437000000    5.247240000   12.880240000
>    4.437000000    1.951470000   16.189730000
>    4.437000000    5.276080000   19.662410000
> &END
> > _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>  


	
	
		
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