[CP2K:1663] PM6 - MTD - Matrix diagonalization failed

Teodoro Laino teodor... at gmail.com
Fri Dec 19 12:13:38 CET 2008


hi Francesco,

When asking for help you MUST post the whole input to allow us to 
reproduce the same error.
(the error could depend on many things.. geometry breaking... 
ill-conditioned system.. error in coordinates..
bad compilation...)..
The idea of asking help is to get something back quickly.. you don't 
want people wast their time with your problems.
Therefore, partial section of input files are useless.

I can understand that people don't want to show to the whole world their 
top-secret projects.. but then it's up to you
to find out another system that reproduces the same error and post it!

Gutta cavat lapidem.. and maybe one day I will stop posting these silly 
messages.

Teo


Francesco wrote:
> Hi,
> trying to do a PM6-metadynamics study with a transition-metal
> complexes I've obtained a lot of times the following error, saying
> that the "Matrix diagonalization failed".
> With the same starting point I obtain this error at the same timestep
> each time.
>
> Below the output error, I put the PM6 DFT input shell I'm using.
>
> Thanks in advance for all your suggestions.
> Francesco
>
>
> p.s.
> I've just recompiled the sopt executable, but I've obtained the same
> error also with a previous popt executable (21-07-2008)
>
> ################################################
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step  Update method              Time         Convergence
> Total energy
>  
> -----------------------------------------------------------------------------
>      1  Mixing/Diag.   0.40E+00    0.07        0.0542186027
> -191.8978849225
>
>
>  *
>  *** ERROR in cp_fm_syevd (MODULE cp_fm_diag)  ***
>  *
>
>
>  *** Matrix diagonalization failed  ***
>
>
>  *** Program stopped at line number 151 of MODULE cp_fm_diag  ***
>
>  ===== Routine Calling Stack =====
>
>             9 cp_fm_syevd
>             8 simple_eigensolver
>             7 scf_env_do_scf_inner_loop
>             6 scf_env_do_scf
>             5 qs_energies
>             4 qs_forces
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>
> ##########################
> PM6 DFT shell - input
> ##########################
>   &DFT
>      &POISSON
>        POISSON_SOLVER WAVELET
>        PERIODIC NONE
>      &END POISSON
>     &QS
>       METHOD PM6
>       &SE
>         ANALYTICAL_GRADIENTS F
>         STO_NG 6
>       &END SE
>     &END QS
>     &SCF
>       SCF_GUESS MOPAC
>       EPS_SCF 1.0E-04
>       &PRINT
>         &RESTART OFF
>         &END RESTART
>       &END PRINT
>     &END SCF
>   &END DFT
>
> ################################################
>
> >
>   




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