[CPMD-list] MAXIT

[Ari P Seitsonen]

Dear Sergey,

  In your input for the molecular dynamics you don't specify any value for 
the fictitious electron mass. If you cannot find any value from the 
literature you have to try it out yourself (there are some simulations 
done with Car-Parrinello dynamics on C60, probably you'll find them from 
the web page www.cpmd.org). My wild guess would be that EMASS 
has to be larger than the default, but I might well be wrong. Otherwise, 
why do you specify explicitly the number of spline points? I wouldn't give 
such a small number, unless really necessary for some reason.

    Greetings from nightly 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, 12 Dec 2003, Sergei Lisenkov wrote:

> Dear Ari,
> 
> I have a two calculations: one with US pseudo and another with TM pseudo. My task is MD simulation of C60. I did the optimization of wavefunctions and next step is MD simulation. I send you my inputs with US pseudo.
> 
> Thanks for your help,
> Sergey