[CPMD-list] Free Energy on Cray and IBMSp4

[Ari P Seitsonen]

Dear Professor Romero,

  Do you have exactly the same version of the code and exactly the same
input on both machines?

    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)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Thu, 19 Feb 2004, DR.ALDO ROMERO wrote:

> 
> I am trying to do a calculation of a metallic system by using the Free
> energy functional, I have initialize the wavefucntion randomly.
> When I run the calculation on the Cray T3E I get the errors:
> 
>   FRIESNER| VERY BAD EIGENVALUE !!    
> 
> but when I run the same calculation on the IBM Sp4, the calculation
> runs cleanly. Is there an specific problem on the Cray?. Any other
> calculation by using the normal functional such as geometry
> optimization or wavefunction optimization runs fine.
> 
> Thanks in advance.
> 
> -------------------------------------------------------------------------
> Prof. Aldo Humberto Romero
> IPICyT
> Camino a la presa San Jose 2055
> Colonia Lomas 4a seccion
> C.P 78216
> San Luis Potosi, SLP
> Mexico
>  
> email:  aldo at ipicyt.edu.mx
> Phone:  (52)-444-8342000 Ext 2038
> Fax:    (52)-444-8342010
> http://materials.ipicyt.edu.mx/
> 
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