[CPMD-list] Free Energy on Cray and IBMSp4

[DR.ALDO ROMERO]

> Dear Professor Romero,
> 
>   Do you have exactly the same version of the code and exactly the same
> input on both machines?


Yes... CPMD-3.7.2.. input, pseudos, cutoff and all of that are exaclyt the
same...

> 
>     Greetings from Zurich,

Greetings from Mexico..

-aldo.

> 
>        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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>