[CPMD-list] Segmentation fault for a molecular dynamics run

[Ari P Seitsonen]

Dear Scott,

  One should ALWAYS!!! optimise the wave function (either via "OPTIMISE 
WAVEFUNCTION" or "OPTIMISE GEOMETRY", and check that the calculation ends 
with optimised wave functions). It's a pity that CPMD does allow such a 
calculation without a restart.

  Also I'd suggest you to check that the default fictitious mass is 
suitable for your system, please do not only change the time step.

  Hmm, and the cut-off energy of 29 Ry is probably not sufficient, at 
least for carbon (please notice that it is not a Vanderbilt pseudo 
potential).

  Anyway, the problem with the NaNQ's, it might be some memory bug. There 
are some such bug fixes in the new version, to be released almost any 
day now.

    Greetings from Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Fri, 9 Apr 2004, Dai Ling wrote:

> Dear Axel:
>  
> Thanks for your kind suggestions. I have tried the program with smaller timestep but it results the same problem, here is my input file. Is there any improvements to be made?
>  
> Thanks & Best Regards!
> Scott
>  
...